data_[Tl4Cr4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cr  1.6600  1.4000  0.9400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.9889]
_cell_length_b [3.5616]
_cell_length_c [9.0373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [TlCrF3]
_chemical_formula_sum '[Tl4 Cr4 F12]'
_cell_volume [353.7035]
_cell_formula_units_Z [4]
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
[
  Tl  Tl0  4  0.1835  0.2500  0.9922  1.0
  Cr  Cr1  4  0.0223  0.2500  0.6554  1.0
  F  F2  4  0.0602  0.7500  0.1493  1.0
  F  F3  4  0.0896  0.2500  0.4453  1.0
  F  F4  4  0.1255  0.7500  0.7097  1.0
]