data_NbRh2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   131.79
_cell_angle_beta   131.79
_cell_angle_gamma   70.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRh2Se
_chemical_formula_sum   'Nb1 Rh2 Se1'
_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  0.99  0.0  0.98  1.0
  Rh  Rh1  1  0.0  0.0  0.97  1.0
  Rh  Rh2  1  0.0  0.99  0.98  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_NbRh2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   125.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbRh2Se
_chemical_formula_sum   'Nb2 Rh4 Se2'
_cell_volume   125.13
_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  0.48  0.5  1.0  1.0
  Rh  Rh1  2  0.48  0.5  0.97  1.0
  Rh  Rh2  2  0.5  0.5  1.0  1.0
  Se  Se3  2  0.49  0.5  0.0  1.0

Nb Rh Rh Se
Nb Rh Rh Se 0 3 + o + 0 1 + o o 1 2 o - o 1 3 o o + 2 3 o + + 