data_[Zr3Ni4Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.8912]
_cell_length_b [4.2308]
_cell_length_c [7.5382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr3(NiBi)4]
_chemical_formula_sum '[Zr3 Ni4 Bi4]'
_cell_volume [219.5210]
_cell_formula_units_Z [1]
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  1  0.0192  0.5000  0.2418  1
  Zr  Zr1  1  0.4795  0.5000  0.2907  1
  Zr  Zr2  1  0.5139  0.0000  0.7020  1
  Ni  Ni3  1  0.2512  0.0000  0.4120  1
  Ni  Ni4  1  0.3955  0.5000  0.9350  1
  Ni  Ni5  1  0.6063  0.0000  0.0648  1
  Ni  Ni6  1  0.7708  0.5000  0.5765  1
  Bi  Bi7  1  0.1850  0.5000  0.6222  1
  Bi  Bi8  1  0.2196  0.0000  0.0468  1
  Bi  Bi9  1  0.7756  0.5000  0.9132  1
  Bi  Bi10  1  0.7813  0.0000  0.3922  1
]