data_[Ca2Tl4Ga2Bi4]
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
  Ga  1.8100  1.3000  0.7600
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [4.8235]
_cell_length_b [10.3341]
_cell_length_c [7.5828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CaTl2GaBi2]
_chemical_formula_sum '[Ca2 Tl4 Ga2 Bi4]'
_cell_volume [377.9799]
_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  0.4633  0.9935  1.0
  Tl  Tl1  2  0.0000  0.1511  0.3250  1.0
  Tl  Tl2  2  0.5000  0.0580  0.0376  1.0
  Ga  Ga3  2  0.5000  0.3410  0.6697  1.0
  Bi  Bi4  2  0.0000  0.1927  0.7519  1.0
  Bi  Bi5  2  0.5000  0.3804  0.2679  1.0
]