data_[Ca2Tl1Bi1Br8]
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
  Bi  2.0200  1.6000  1.0350
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7880]
_cell_length_b [9.1103]
_cell_length_c [7.1332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2TlBiBr8]
_chemical_formula_sum '[Ca2 Tl1 Bi1 Br8]'
_cell_volume [441.1207]
_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  2  0.5000  0.2541  0.5000  1.0
  Tl  Tl1  1  0.0000  0.5000  0.0000  1.0
  Bi  Bi2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2520  0.2203  0.1628  1.0
  Br  Br4  2  0.2565  0.0000  0.6621  1.0
  Br  Br5  2  0.2727  0.5000  0.6312  1.0
]