data_NiRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRuSe2
_chemical_formula_sum   'Ni1 Ru1 Se2'
_cell_volume   59.98
_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  0.21  0.21  0.0  1.0
  Se  Se2  1  0.21  0.0  0.54  1.0
  Se  Se3  1  0.0  0.21  0.54  1.0

data_NiRuSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   3.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiRuSe2
_chemical_formula_sum   'Ni2 Ru2 Se4'
_cell_volume   119.96
_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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  Ru  Ru1  2  0.21  0.0  -0.0  1.0
  Se  Se2  4  0.1  0.1  0.54  1.0

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