data_[Ca2Tl4Ag4Br12]
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
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.3436]
_cell_length_b [8.0096]
_cell_length_c [7.8578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.4818]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTl2(AgBr3)2]
_chemical_formula_sum '[Ca2 Tl4 Ag4 Br12]'
_cell_volume [777.9898]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.5000  1.0
  Tl  Tl1  4  0.2407  0.5000  0.1826  1.0
  Ag  Ag2  4  0.0658  0.0000  0.2206  1.0
  Br  Br3  8  0.0671  0.2512  0.8153  1.0
  Br  Br4  4  0.2237  0.5000  0.5901  1.0
]