data_NbReAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   148.09
_cell_angle_beta   148.09
_cell_angle_gamma   45.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbReAs
_chemical_formula_sum   'Nb1 Re1 As1'
_cell_volume   47.99
_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  0.0  0.0  0.43  1.0
  Re  Re2  1  0.0  0.0  0.66  1.0
  As  As0  1  0.0  0.0  0.17  1.0

data_NbReAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   112.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbReAs
_chemical_formula_sum   'Nb2 Re2 As2'
_cell_volume   95.98
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.57  1.0
  Re  Re1  2  0.0  0.0  0.34  1.0
  As  As2  2  0.0  0.0  0.83  1.0

Nb Re As
Nb Re As 0 2 o o o 0 1 o o o 