data_8101626
_journal_name_full  'Zeitschrift fur Kristallographie - NCS'
_journal_year       1999
_publ_section_title
;
Crystal Structure of  New Ternary Phosphide Sc2Ni12P7'
;
loop_
_publ_author_name
  ' Oryshchyn, S.'
  ' Babizhetsky, V.'
  ' Stojko, S.'
  ' Kuzma, Yu.'
_chemical_formula_structural  'Sc2 Ni12 P7'
_chemical_formula_sum  'P7 Sc2 Ni12'
_chemical_formula_weight  1011.23
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P -6'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z  -y,x-y,z  -x+y,-x,z  x,y,-z  -y,x-y,-z  -x+y,-x,-z
_cell_length_a  9.074(3)
_cell_length_b  9.074(3)
_cell_length_c  3.592(4)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  256.1(5)
_cell_formula_units_Z  1
_exptl_crystal_density_diffrn  6.555(12)
_diffrn_ambient_temperature  295
_refine_ls_R_factor_obs  0.0266
_refine_ls_wR_factor_obs  0.0309
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_type_symbol
_atom_site_occupancy
Ni1  0.0524(4)  0.4382(4)  0.5  Uani  0.0090(14) 3 k  Ni  .
Ni3  0.1223(4)  0.2814(4)  0  Uani  0.0094(14) 3 j  Ni  .
Ni2  0.2209(5)  0.1234(5)  0.5  Uani  0.020(2)  3 k  Ni  .
Ni4  0.4371(5)  0.3746(4)  0  Uani  0.0104(14) 3 j  Ni  .
Sc2  0.33333  0.66667  0  Uani  0.007(2)  1 c  Sc  .
Sc1  0.66667  0.33333  0.5  Uani  0.011(2)  1 f  Sc  .
P3  0  0  0  Uani  0.007(3)  1 a  P  .
P1  0.2889(8)  0.4108(8)  0.5  Uani  0.008(3)  3 k  P  .
P2  0.4164(9)  0.1210(8)  0  Uani  0.010(3)  3 j  P  .
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
Ni1  0.009(2)  0.010(2)  0.009(2)  0.0057(15)  0  0
Ni3  0.005(2)  0.011(2)  0.009(2)  0.002(2)  0  0
Ni2  0.028(2)  0.019(2)  0.017(2)  0.016(2)  0  0
Ni4  0.010(2)  0.010(2)  0.009(2)  0.0038(14)  0  0
Sc2  0.009(3)  0.009(3)  0.001(4)  0.0047(13)  0  0
Sc1  0.009(3)  0.009(3)  0.015(5)  0.0047(13)  0  0
P3  0.006(3)  0.006(3)  0.010(6)  0.003(2)  0  0
P1  0.011(3)  0.003(3)  0.011(3)  0.003(3)  0  0
P2  0.008(3)  0.010(3)  0.005(3)  -0.001(3)  0  0
_eof