data_[Zr24Tl8Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [15.5152]
_cell_length_b [5.7880]
_cell_length_c [10.7754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1132]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Zr3TlBi]
_chemical_formula_sum '[Zr24 Tl8 Bi8]'
_cell_volume [952.6187]
_cell_formula_units_Z [8]
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
[
  Zr  Zr0  8  0.0547  0.2428  0.5161  1
  Zr  Zr1  8  0.0984  0.0145  0.2739  1
  Zr  Zr2  8  0.2045  0.4576  0.7649  1
  Tl  Tl3  8  0.1461  0.2479  0.0270  1
  Bi  Bi4  4  0.0000  0.4908  0.7500  1
  Bi  Bi5  4  0.2500  0.2500  0.5000  1
]