data_[Ba2Ca2Tl4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8762]
_cell_length_b [8.4735]
_cell_length_c [13.8901]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3137]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaCa(TlBr3)2]
_chemical_formula_sum '[Ba2 Ca2 Tl4 Br12]'
_cell_volume [765.6797]
_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
[
  Ba  Ba0  2  0.5000  0.0000  0.0000  1
  Ca  Ca1  2  0.0000  0.0000  0.5000  1
  Tl  Tl2  4  0.2834  0.0772  0.2545  1
  Br  Br3  4  0.1023  0.0507  0.7357  1
  Br  Br4  4  0.2435  0.7079  0.5721  1
  Br  Br5  4  0.3616  0.1788  0.5603  1
]