data_CaBiCO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   4.56
_cell_length_c   13.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBiCO4F
_chemical_formula_sum   'Ca2 Bi2 C2 O8 F2'
_cell_volume   211.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.74  0.28  0.41  1.0
  Ca  Ca1  1  0.0  0.0  0.97  1.0
  Bi  Bi2  1  0.0  0.0  0.09  1.0
  Bi  Bi3  1  0.74  0.28  0.28  1.0
  C  C4  1  0.0  0.0  0.48  1.0
  C  C5  1  0.74  0.28  0.9  1.0
  O  O6  1  0.74  0.39  0.28  1.0
  O  O7  1  0.0  0.44  0.1  1.0
  O  O8  1  0.0  0.0  0.15  1.0
  O  O9  1  0.74  0.28  0.23  1.0
  O  O10  1  0.74  0.16  0.28  1.0
  O  O11  1  0.0  0.12  0.1  1.0
  O  O12  1  0.74  0.0  0.08  1.0
  O  O13  1  0.0  0.28  0.29  1.0
  F  F14  1  0.74  0.0  0.44  1.0
  F  F15  1  0.0  0.28  0.93  1.0

data_CaBiCO4F
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.56
_cell_length_c   13.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBiCO4F
_chemical_formula_sum   'Ca2 Bi2 C2 O8 F2'
_cell_volume   211.65
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.0  0.0  0.97  1.0
  Ca  Ca1  1  0.74  0.28  0.41  1.0
  Bi  Bi2  1  0.0  0.0  0.09  1.0
  Bi  Bi3  1  0.74  0.28  0.28  1.0
  C  C4  1  0.0  0.0  0.48  1.0
  C  C5  1  0.74  0.28  0.9  1.0
  O  O6  1  -0.0  0.44  0.1  1.0
  O  O7  1  -0.0  0.28  0.29  1.0
  O  O8  1  -0.0  0.12  0.1  1.0
  O  O9  1  0.0  0.0  0.15  1.0
  O  O10  1  0.74  0.0  0.08  1.0
  O  O11  1  0.74  0.16  0.28  1.0
  O  O12  1  0.74  0.28  0.23  1.0
  O  O13  1  0.74  0.39  0.28  1.0
  F  F14  1  -0.0  0.28  0.93  1.0
  F  F15  1  0.74  0.0  0.44  1.0

Ca Ca Bi Bi C C O O O O O O O O F F
Ca Ca Bi Bi C C O O O O O O O O F F 0 10 o o o 0 14 o o o 0 13 + o o 0 6 o o o 0 3 o o o 1 15 o o o 1 2 o o + 2 11 o o o 2 8 o o o 2 12 - o o 3 10 o o o 3 6 o o o 3 9 o o o 3 13 + o o 4 14 - o o 5 15 + o o 6 9 o o o 6 13 + o o 7 11 o o o 8 11 o o o 9 10 o o o 10 13 + o o 11 12 - o o 