data_[Ca1Tl2Cr1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Cr  1.6600  1.4000  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.3350]
_cell_length_b [7.5295]
_cell_length_c [7.8826]
_cell_angle_alpha [61.6509]
_cell_angle_beta [62.4857]
_cell_angle_gamma [89.6818]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaTl2CrBr6]
_chemical_formula_sum '[Ca1 Tl2 Cr1 Br6]'
_cell_volume [326.8079]
_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  0.0000  0.5000  0.0000  1.0
  Tl  Tl1  2  0.2497  0.2726  0.5039  1.0
  Cr  Cr2  1  0.5000  0.0000  0.0000  1.0
  Br  Br3  2  0.1837  0.1494  0.0259  1.0
  Br  Br4  2  0.2413  0.7034  0.5163  1.0
  Br  Br5  2  0.3518  0.7182  0.9694  1.0
]