data_NbRe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   2.78
_cell_angle_alpha   105.02
_cell_angle_beta   105.02
_cell_angle_gamma   115.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRe2B
_chemical_formula_sum   'Nb1 Re2 B1'
_cell_volume   56.78
_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  Nb1  1  0.71  0.0  0.0  1.0
  Re  Re2  1  0.68  0.84  0.21  1.0
  Re  Re3  1  0.68  0.16  0.21  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_NbRe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.73
_cell_length_c   5.1
_cell_angle_alpha   117.11
_cell_angle_beta   105.02
_cell_angle_gamma   91.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRe2B
_chemical_formula_sum   'Nb1 Re2 B1'
_cell_volume   56.78
_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  0.71  1.0
  Re  Re1  1  0.05  0.84  0.51  1.0
  Re  Re2  1  0.37  0.16  0.84  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Nb Re Re B