data_ZrRe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   4.49
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Bi
_chemical_formula_sum   'Zr1 Re2 Bi1'
_cell_volume   76.16
_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
  Re  Re1  1  0.73  0.0  0.45  1.0
  Re  Re2  1  0.0  0.24  0.45  1.0
  Bi  Bi0  1  0.73  0.24  0.0  1.0

data_ZrRe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   4.49
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrRe2Bi
_chemical_formula_sum   'Zr1 Re2 Bi1'
_cell_volume   76.16
_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
  Re  Re1  1  0.0  0.24  0.45  1.0
  Re  Re2  1  0.73  0.0  0.45  1.0
  Bi  Bi3  1  0.73  0.24  0.0  1.0

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