data_2007030
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  174
_journal_page_last  175
_publ_section_title
;
Na~13~K~4~Ga~47.45~: a New Sodium Potassium Gallide Phase Containing
Trimeric Icosahedral Gallium Clusters
;
loop_
_publ_author_name
  'Flot, D.'
  'Vincent, L.'
  'Tillard-Charbonnel, M.'
  'Belin, C.'
_chemical_formula_sum  'Na13 K4 Ga47.45'
_chemical_formula_weight  3763.48
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'R -3 m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'y, x, -z'
  '-x, -x+y, -z'
  'x-y, -y, -z'
  'x+2/3, y+1/3, z+1/3'
  '-y+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, -x+1/3, z+1/3'
  'y+2/3, x+1/3, -z+1/3'
  '-x+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, -y+1/3, -z+1/3'
  'x+1/3, y+2/3, z+2/3'
  '-y+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, -x+2/3, z+2/3'
  'y+1/3, x+2/3, -z+2/3'
  '-x+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, -y+2/3, -z+2/3'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-y, -x, z'
  'x, x-y, z'
  '-x+y, y, z'
  '-x+2/3, -y+1/3, -z+1/3'
  'y+2/3, -x+y+1/3, -z+1/3'
  'x-y+2/3, x+1/3, -z+1/3'
  '-y+2/3, -x+1/3, z+1/3'
  'x+2/3, x-y+1/3, z+1/3'
  '-x+y+2/3, y+1/3, z+1/3'
  '-x+1/3, -y+2/3, -z+2/3'
  'y+1/3, -x+y+2/3, -z+2/3'
  'x-y+1/3, x+2/3, -z+2/3'
  '-y+1/3, -x+2/3, z+2/3'
  'x+1/3, x-y+2/3, z+2/3'
  '-x+y+1/3, y+2/3, z+2/3'
_cell_length_a  16.325(3)
_cell_length_b  16.325(3)
_cell_length_c  35.135(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  8110(2)
_cell_formula_units_Z  6
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  4.624
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0536
_refine_ls_wR_factor_obs  .1355
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ga1  .5061(2)  -.1597(2)  .48931(7)  .0277(8) Uani d . 1 . Ga
  Ga2  .6427(2)  .0109(2)  .46327(5)  .0122(6) Uani d . 1 . Ga
  Ga3  .2088(2)  -.0420(2)  .57667(6)  .0134(6) Uani d . 1 . Ga
  Ga4  .6977(2)  .1188(3)  .68096(8)  .0196(12) Uani d P  .769(9) . Ga
  Ga5  .61187(12)  -.61187(12)  .39123(8)  .0082(8) Uani d S 1 . Ga
  Ga6  .55499(13)  -.55499(13)  .44954(8)  .0119(8) Uani d S 1 . Ga
  Ga7  .54023(13)  -.54023(13)  .56573(8)  .0123(8) Uani d S 1 . Ga
  Ga8  .24484(12)  -.24484(12)  .65285(8)  .0084(8) Uani d S 1 . Ga
  Ga9  .56951(13)  -.56951(13)  .63631(8)  .0113(8) Uani d S 1 . Ga
  Ga10  .51045(13)  -.51045(13)  .69493(8)  .0135(9) Uani d S 1 . Ga
  Ga11  .08594(14)  -.08594(14)  .40519(9)  .0154(8) Uani d S 1 . Ga
  Ga12  -.0538(2)  .0538(2)  .66931(12)  .020(2) Uani d SP  .758(13) . Ga
  Ga13  .0515(9)  -.0515(9)  .5496(5)  .025(8) Uani d SP  .188(13) . Ga
  Ga14  .0000  .0000  .6098(2)  .0161(15) Uani d S 1 . Ga
  K1  .1289(3)  -.1289(3)  .2586(2)  .031(2) Uani d S 1 . K
  K2  .0000  .0000  .7602(3)  .020(3) Uani d S 1 . K
  Na1  .4126(8)  .0362(8)  .3783(2)  .030(3) Uani d . 1 . Na
  Na2  .1327(6)  -.1327(6)  .4905(3)  .035(4) Uani d S 1 . Na
  Na3  .8872(5)  -.8872(5)  .8977(4)  .027(3) Uani d S 1 . Na
  Na4  .0000  .0000  .8606(7)  .032(7) Uani d S 1 . Na
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ga1  .028(2)  .035(2)  .0193(13)  .0146(15)  .0018(13)  .0027(13)
  Ga2  .0156(14)  .0204(15)  .0043(10)  .0119(12)  .0002(10)  .0020(10)
  Ga3  .0166(14)  .0129(14)  .0124(10)  .0085(12)  .0057(11)  .0021(10)
  Ga4  .013(2)  .033(2)  .011(2)  .011(2)  -.0016(14)  -.0097(15)
  Ga5  .0092(13)  .0092  .0044(13)  .003(2)  .0002  -.0002(7)
  Ga6  .0139(14)  .0139  .0046(14)  .004(2)  .0010  -.0010(7)
  Ga7  .0135(14)  .0135  .0059(14)  .004(2)  -.0002  .0002(7)
  Ga8  .0111(14)  .0111  .0035(13)  .006(2)  .0009  -.0009(7)
  Ga9  .0147(14)  .0147  .0056(14)  .008(2)  .0002  -.0002(7)
  Ga10  .021(2)  .021  .0044(14)  .016(2)  .0004  -.0004(7)
  Ga11  .0121(14)  .0121  .020(2)  .004(2)  -.0035  .0035(8)
  Ga12  .023(3)  .023  .013(2)  .012(3)  .0001  -.0001(11)
  Ga13  .021(10)  .021  .013(10)  -.004(11)  .011  -.011(5)
  Ga14  .018(2)  .018  .013(3)  .009  .000  .000
  K1  .039(4)  .039  .021(3)  .023(5)  .003  -.003(2)
  K2  .024(5)  .024  .012(5)  .012  .000  .000
  Na1  .045(7)  .037(7)  .022(4)  .031(6)  .005(5)  .003(5)
  Na2  .047(7)  .047  .006(5)  .020(9)  -.005  .005(3)
  Na3  .019(6)  .019  .028(7)  -.001(7)  .003  -.003(4)
  Na4  .034(10)  .034  .028(13)  .017  .000  .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ga1 Ga7 20_666 2.639(4) yes
  Ga1 Ga6 20_666 2.661(4) yes
  Ga1 Ga2 . 2.712(4) yes
  Ga1 Ga1 24_655 2.807(6) yes
  Ga1 Ga2 6_556 2.811(4) yes
  Ga1 Ga1 23_545 2.848(6) yes
  Ga2 Ga2 6_556 2.599(4) yes
  Ga2 Ga3 19_656 2.621(3) yes
  Ga2 Ga6 2_545 2.686(3) yes
  Ga2 Ga7 20_666 2.780(3) yes
  Ga3 Ga11 21_556 2.528(3) yes
  Ga3 Ga13 . 2.67(2) yes
  Ga3 Ga10 25_546 2.705(3) yes
  Ga3 Ga3 22 2.723(5) yes
  Ga3 Ga4 27_446 2.854(4) yes
  Ga4 Ga12 25_556 2.531(6) yes
  Ga4 Ga4 10_546 2.676(7) yes
  Ga4 Ga10 2_545 2.694(4) yes
  Ga4 Ga11 7 2.724(4) yes
  Ga4 Ga9 2_545 2.765(4) yes
  Ga4 Ga4 22_665 2.995(7) yes
  Ga5 Ga6 . 2.605(5) yes
  Ga5 Ga8 21_546 2.680(3) yes
  Ga5 Ga5 3_755 2.684(6) yes
  Ga5 Ga8 13_544 2.694(4) yes
  Ga6 Ga7 19_646 2.745(5) yes
  Ga7 Ga9 . 2.614(4) yes
  Ga7 Ga2 21_546 2.780(3) yes
  Ga8 Ga10 25_546 2.557(5) yes
  Ga8 Ga5 20_666 2.680(3) yes
  Ga8 Ga8 26_556 2.684(4) yes
  Ga8 Ga5 7_455 2.694(4) yes
  Ga9 Ga12 26_546 2.575(3) yes
  Ga9 Ga10 . 2.652(5) yes
  Ga11 Ga14 19_556 2.486(4) yes
  Ga11 Ga13 20_556 2.647(10) yes
  Ga11 Ga12 19_556 2.771(5) yes
  Ga12 Ga14 . 2.586(7) yes
  Ga12 Ga12 3 2.633(9) yes
  Ga13 Ga13 3 2.52(4) yes
  Ga13 Ga14 . 2.57(2) yes