data_[Ca1Cr2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4852]
_cell_length_b [5.6498]
_cell_length_c [9.4666]
_cell_angle_alpha [105.3793]
_cell_angle_beta [90.8022]
_cell_angle_gamma [118.3031]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaCr2F12]
_chemical_formula_sum '[Ca1 Cr2 F12]'
_cell_volume [245.6536]
_cell_formula_units_Z [1]
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  0.5000  0.5000  0.0000  1.0
  Cr  Cr1  2  0.2562  0.0052  0.2602  1.0
  F  F2  2  0.1250  0.2196  0.8118  1.0
  F  F3  2  0.1890  0.2205  0.4059  1.0
  F  F4  2  0.2328  0.7743  0.3574  1.0
  F  F5  2  0.2640  0.2218  0.1409  1.0
  F  F6  2  0.3105  0.7783  0.0931  1.0
  F  F7  2  0.3790  0.7811  0.6908  1.0
]