data_[Ca4Tl8In4Br20]
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 [4.4042]
_cell_length_b [19.0094]
_cell_length_c [17.2599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaTl2InBr5]
_chemical_formula_sum '[Ca4 Tl8 In4 Br20]'
_cell_volume [1445.0133]
_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  0.2586  0.0343  1.0
  Tl  Tl1  4  0.0000  0.0544  0.6582  1.0
  Tl  Tl2  4  0.0000  0.1536  0.2583  1.0
  In  In3  4  0.0000  0.4396  0.4401  1.0
  Br  Br4  4  0.0000  0.1055  0.0639  1.0
  Br  Br5  4  0.0000  0.2321  0.6510  1.0
  Br  Br6  4  0.0000  0.2606  0.4232  1.0
  Br  Br7  4  0.0000  0.4104  0.0224  1.0
  Br  Br8  4  0.0000  0.4672  0.7726  1.0
]