data_[Li2Ca2Cr2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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-31c]
_cell_length_a [5.1905]
_cell_length_b [5.1905]
_cell_length_c [9.8961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [163]
_chemical_formula_structural [LiCaCrF6]
_chemical_formula_sum '[Li2 Ca2 Cr2 F12]'
_cell_volume [230.8929]
_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
[
  Li  Li0  2  0.3333  0.6667  0.7500  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Cr  Cr2  2  0.3333  0.6667  0.2500  1.0
  F  F3  12  0.0159  0.3623  0.1397  1.0
]