data_NiOsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.81
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   92.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOsSe2
_chemical_formula_sum   'Ni1 Os1 Se2'
_cell_volume   77.59
_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  0.03  0.0  0.54  1.0
  Os  Os1  1  0.28  0.91  0.64  1.0
  Se  Se2  1  0.23  0.0  0.17  1.0
  Se  Se3  1  0.06  0.91  1.0  1.0

data_NiOsSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.81
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   92.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiOsSe2
_chemical_formula_sum   'Ni1 Os1 Se2'
_cell_volume   77.59
_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  0.03  0.0  0.54  1.0
  Os  Os1  1  0.28  0.91  0.64  1.0
  Se  Se2  1  0.06  0.91  1.0  1.0
  Se  Se3  1  0.23  0.0  0.17  1.0

Ni Os Se Se