data_[Ca4Tl4In8Br20]
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
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3949]
_cell_length_b [19.1117]
_cell_length_c [17.1524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaTlIn2Br5]
_chemical_formula_sum '[Ca4 Tl4 In8 Br20]'
_cell_volume [1440.6844]
_cell_formula_units_Z [4]
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  4  0.0000  0.2526  0.0357  1.0
  Tl  Tl1  4  0.0000  0.4407  0.4402  1.0
  In  In2  4  0.0000  0.0639  0.6544  1.0
  In  In3  4  0.0000  0.1448  0.2565  1.0
  Br  Br4  4  0.0000  0.1011  0.0685  1.0
  Br  Br5  4  0.0000  0.2363  0.6520  1.0
  Br  Br6  4  0.0000  0.2662  0.4242  1.0
  Br  Br7  4  0.0000  0.4035  0.0242  1.0
  Br  Br8  4  0.0000  0.4700  0.7684  1.0
]