data_NiSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19
_cell_length_b   4.08
_cell_length_c   5.11
_cell_angle_alpha   90.0
_cell_angle_beta   108.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSb2Se
_chemical_formula_sum   'Ni1 Sb2 Se1'
_cell_volume   82.89
_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  0.67  0.0  0.22  1.0
  Sb  Sb1  1  0.94  0.04  0.24  1.0
  Sb  Sb2  1  0.87  0.0  0.62  1.0
  Se  Se3  1  0.6  0.04  0.2  1.0

data_NiSb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.19
_cell_length_c   5.11
_cell_angle_alpha   108.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSb2Se
_chemical_formula_sum   'Ni1 Sb2 Se1'
_cell_volume   82.89
_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  0.33  0.78  1.0
  Sb  Sb1  1  0.0  0.13  0.38  1.0
  Sb  Sb2  1  0.96  0.06  0.76  1.0
  Se  Se3  1  0.96  0.4  0.8  1.0

Ni Sb Sb Se