data_[Zr4Ti12Bi8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4458]
_cell_length_b [3.8089]
_cell_length_c [10.1751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9667]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTi3Bi2]
_chemical_formula_sum '[Zr4 Ti12 Bi8]'
_cell_volume [567.2642]
_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
[
  Zr  Zr0  4  0.1119  0.0000  0.0614  1.0
  Ti  Ti1  4  0.0402  0.0000  0.6733  1.0
  Ti  Ti2  4  0.0896  0.5000  0.5341  1.0
  Ti  Ti3  4  0.1750  0.5000  0.9024  1.0
  Bi  Bi4  4  0.0318  0.5000  0.2010  1.0
  Bi  Bi5  4  0.2299  0.0000  0.7443  1.0
]