data_NbRe2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   2.75
_cell_angle_alpha   99.82
_cell_angle_beta   99.82
_cell_angle_gamma   117.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRe2Os
_chemical_formula_sum   'Nb1 Re2 Os1'
_cell_volume   62.56
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Re  Re2  1  0.9  0.77  0.3  1.0
  Re  Re3  1  0.9  0.23  0.3  1.0
  Os  Os1  1  0.71  0.0  0.0  1.0

data_NbRe2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   5.2
_cell_length_c   5.22
_cell_angle_alpha   116.72
_cell_angle_beta   99.82
_cell_angle_gamma   100.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRe2Os
_chemical_formula_sum   'Nb1 Re2 Os1'
_cell_volume   62.56
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.07  0.77  0.67  1.0
  Re  Re2  1  0.53  0.23  0.13  1.0
  Os  Os3  1  0.0  0.0  0.71  1.0

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