data_[Ca8Tl4Bi12]
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
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.8572]
_cell_length_b [6.7055]
_cell_length_c [6.4838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.2138]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2TlBi3]
_chemical_formula_sum '[Ca8 Tl4 Bi12]'
_cell_volume [766.3588]
_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  8  0.1587  0.3627  0.5672  1.0
  Tl  Tl1  4  0.0000  0.0344  0.7500  1.0
  Bi  Bi2  8  0.1822  0.1305  0.0823  1.0
  Bi  Bi3  4  0.0000  0.4727  0.2500  1.0
]