data_[Ca2V2Cr2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  V  1.6300  1.3500  0.7775
  Cr  1.6600  1.4000  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4_2nm]
_cell_length_a [4.9706]
_cell_length_b [4.9706]
_cell_length_c [10.3749]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [102]
_chemical_formula_structural [CaVCrF6]
_chemical_formula_sum '[Ca2 V2 Cr2 F12]'
_cell_volume [256.3339]
_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  2  0.0000  0.0000  0.9998  1
  V  V1  2  0.0000  0.0000  0.6674  1
  Cr  Cr2  2  0.0000  0.0000  0.3312  1
  F  F3  4  0.1836  0.8164  0.5047  1
  F  F4  4  0.2010  0.7990  0.1703  1
  F  F5  4  0.2073  0.7927  0.8258  1
]