data_ZrNb2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   142.17
_cell_angle_beta   130.15
_cell_angle_gamma   64.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Bi
_chemical_formula_sum   'Zr1 Nb2 Bi1'
_cell_volume   83.59
_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  Zr3  1  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.83  0.0  0.32  1.0
  Nb  Nb2  1  0.0  0.38  0.47  1.0
  Bi  Bi0  1  0.0  0.0  0.79  1.0

data_ZrNb2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.76
_cell_length_c   5.65
_cell_angle_alpha   114.92
_cell_angle_beta   108.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Bi
_chemical_formula_sum   'Zr1 Nb2 Bi1'
_cell_volume   83.59
_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  0.0  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.32  0.49  1.0
  Nb  Nb2  1  0.62  0.09  0.09  1.0
  Bi  Bi3  1  0.0  0.79  0.79  1.0

Zr Nb Nb Bi
Zr Nb Nb Bi 0 3 o o - 0 2 o o o 1 2 + o o 1 3 + o o 