data_NiRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   2.86
_cell_angle_alpha   104.35
_cell_angle_beta   104.35
_cell_angle_gamma   118.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRu2Se
_chemical_formula_sum   'Ni1 Ru2 Se1'
_cell_volume   56.95
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.6  0.19  0.25  1.0
  Ru  Ru2  1  0.6  0.81  0.25  1.0
  Se  Se3  1  0.6  0.0  0.0  1.0

data_NiRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.55
_cell_length_c   5.1
_cell_angle_alpha   115.23
_cell_angle_beta   104.35
_cell_angle_gamma   94.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRu2Se
_chemical_formula_sum   'Ni1 Ru2 Se1'
_cell_volume   56.95
_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
  Ni  Ni0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.06  0.81  0.41  1.0
  Ru  Ru2  1  0.44  0.19  0.8  1.0
  Se  Se3  1  0.0  0.0  0.6  1.0

Ni Ru Ru Se
Ni Ru Ru Se 0 2 - - - 0 2 - - o 0 3 - o o 1 3 o o o 2 3 o + o 