data_Zr2NbBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbBi
_chemical_formula_sum   'Zr2 Nb1 Bi1'
_cell_volume   97.7
_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  Zr2  1  0.67  0.67  0.6  1.0
  Zr  Zr3  1  0.0  0.0  0.04  1.0
  Nb  Nb1  1  0.0  0.0  0.66  1.0
  Bi  Bi0  1  0.67  0.67  0.58  1.0

data_Zr2NbBi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   8.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zr2NbBi
_chemical_formula_sum   'Zr4 Nb2 Bi2'
_cell_volume   195.41
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.04  1.0
  Zr  Zr1  2  0.17  0.5  0.6  1.0
  Nb  Nb2  2  0.0  0.0  0.66  1.0
  Bi  Bi3  2  0.17  0.5  0.58  1.0

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