data_[Ca2Tl4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.2365]
_cell_length_b [10.3693]
_cell_length_c [6.9308]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.1568]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(TlBr4)2]
_chemical_formula_sum '[Ca2 Tl4 Br16]'
_cell_volume [939.1501]
_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  0.0000  0.0000  1.0
  Tl  Tl1  4  0.2100  0.0000  0.6640  1.0
  Br  Br2  8  0.0986  0.1910  0.7777  1.0
  Br  Br3  4  0.0981  0.5000  0.2009  1.0
  Br  Br4  4  0.1957  0.0000  0.2769  1.0
]