data_Zr2VBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VBi
_chemical_formula_sum   'Zr2 V1 Bi1'
_cell_volume   87.93
_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  0.95  0.0  0.22  1.0
  Zr  Zr3  1  0.0  0.0  0.62  1.0
  V  V1  1  0.0  0.0  0.13  1.0
  Bi  Bi0  1  0.95  0.0  0.17  1.0

data_Zr2VBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   105.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2VBi
_chemical_formula_sum   'Zr2 V1 Bi1'
_cell_volume   87.93
_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  0.62  1.0
  Zr  Zr1  1  0.95  0.0  0.22  1.0
  V  V2  1  0.0  0.0  0.13  1.0
  Bi  Bi3  1  0.95  0.0  0.17  1.0

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