data_NbReAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   143.77
_cell_angle_beta   143.77
_cell_angle_gamma   52.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbReAg
_chemical_formula_sum   'Nb1 Re1 Ag1'
_cell_volume   51.86
_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  0.01  1.0
  Re  Re2  1  0.0  0.0  0.51  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_NbReAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   116.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbReAg
_chemical_formula_sum   'Nb2 Re2 Ag2'
_cell_volume   103.73
_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  0.99  1.0
  Re  Re1  2  0.0  0.0  0.49  1.0
  Ag  Ag2  2  0.0  0.0  1.0  1.0

Nb Re Ag
Nb Re Ag 0 2 o o o 0 1 o o o 0 1 o o - 1 2 o o o 1 2 o o + 