data_Nb2ReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.89
_cell_angle_alpha   112.82
_cell_angle_beta   112.82
_cell_angle_gamma   37.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ReB
_chemical_formula_sum   'Nb2 Re1 B1'
_cell_volume   58.77
_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  0.56  0.0  0.03  1.0
  Nb  Nb2  1  0.26  0.0  0.04  1.0
  Re  Re3  1  0.0  0.0  0.34  1.0
  B  B0  1  0.23  0.0  0.74  1.0

data_Nb2ReB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.99
_cell_length_b   4.66
_cell_length_c   4.89
_cell_angle_alpha   112.82
_cell_angle_beta   90.0
_cell_angle_gamma   108.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2ReB
_chemical_formula_sum   'Nb2 Re1 B1'
_cell_volume   58.77
_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  0.44  0.97  1.0
  Nb  Nb1  1  0.0  0.74  0.96  1.0
  Re  Re2  1  0.0  1.0  0.66  1.0
  B  B3  1  0.0  0.77  0.26  1.0

Nb Nb Re B