data_ZrNbRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   144.77
_cell_angle_beta   128.54
_cell_angle_gamma   63.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbRe2
_chemical_formula_sum   'Zr1 Nb1 Re2'
_cell_volume   68.42
_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  Nb0  1  0.0  0.0  0.54  1.0
  Re  Re1  1  0.0  0.32  0.22  1.0
  Re  Re2  1  0.62  0.0  0.32  1.0

data_ZrNbRe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.65
_cell_length_c   5.35
_cell_angle_alpha   115.73
_cell_angle_beta   107.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNbRe2
_chemical_formula_sum   'Zr1 Nb1 Re2'
_cell_volume   68.42
_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  0.46  0.46  0.46  1.0
  Re  Re2  1  0.3  0.68  0.3  1.0
  Re  Re3  1  0.78  0.1  0.1  1.0

Zr Nb Re Re
Zr Nb Re Re 0 2 o o o 1 3 - o o 