data_1000395
_chemical_name_systematic          'Potassium gadolinium carbonate difluoride'
_chemical_formula_structural       'K Gd (C O3) F2'
_chemical_formula_sum              'F2 Gd K O3'
_publ_section_title
;
Structure and optical properties of K Gd (C O3) F2 : Eu(3+)
;
loop_
_publ_author_name
  'Mercier, N'
  'Leblanc, M'
  'Antic-Fidancev, E'
  'Lemaitre-Blaise, M'
  'Porcher, P'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    225
_journal_year                      1995
_journal_page_first                198
_journal_page_last                 202
_cell_length_a                     7.006(2)
_cell_length_b                     11.181(3)
_cell_length_c                     21.86499(600)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1712.8
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'F d d d Z'
_symmetry_Int_Tables_number        70
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,1/4-y,1/4-z'
  '1/4-x,y,1/4-z'
  '1/4-x,1/4-y,z'
  '-x,-y,-z'
  '-x,3/4+y,3/4+z'
  '3/4+x,-y,3/4+z'
  '3/4+x,3/4+y,-z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  'x,3/4-y,3/4-z'
  '1/2+x,1/4-y,3/4-z'
  '1/2+x,3/4-y,1/4-z'
  '1/4-x,1/2+y,3/4-z'
  '3/4-x,y,3/4-z'
  '3/4-x,1/2+y,1/4-z'
  '1/4-x,3/4-y,1/2+z'
  '3/4-x,1/4-y,1/2+z'
  '3/4-x,3/4-y,z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  '-x,1/4+y,1/4+z'
  '1/2-x,3/4+y,1/4+z'
  '1/2-x,1/4+y,3/4+z'
  '3/4+x,1/2-y,1/4+z'
  '1/4+x,-y,1/4+z'
  '1/4+x,1/2-y,3/4+z'
  '3/4+x,1/4+y,1/2-z'
  '1/4+x,3/4+y,1/2-z'
  '1/4+x,1/4+y,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Gd3+   3.000
  F1-   -1.000
  C4+    4.000
  O2-   -2.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  K1    K1+   16 g 0.125 0.125 0.2075(1) 1.  0 d
  Gd1   Gd3+  16 f 0.125 0.4424(1) 0.125 1.  0 d
  F1    F1-   32 h 0.8106(6) 0.7708(3) 0.1090(2) 1.  0 d
  C1    C4+   16 g 0.125 0.125 0.5030(3) 1.  0 d
  O1    O2-   16 g 0.125 0.125 0.5627(2) 1.  0 d
  O2    O2-   32 h 0.7849(6) 0.6242(4) 0.4744(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  K1    0.0057(1) 0. -0.0006(1) 0.0067(1) 0. 0.0063(1)
  Gd1   0.0194(7) 0.0045(8) 0. 0.0131(5) 0. 0.0181(6)
  F1    0.0191(23) -0.0004(24) 0. 0.0119(17) 0. 0.0050(15)
  C1    0.0131(25) -0.0055(27) 0. 0.0086(20) 0. 0.0088(20)
  O1    0.0137(15) 0.0012(18) 0.0032(12) 0.0174(13) 0.0026(15) 0.0105(12)
  O2    0.0098(14) 0.0036(13) -0.0073(16) 0.0149(13) -0.0149(14) 0.0390(21)
_refine_ls_R_factor_all            0.028