data_NiIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.85
_cell_angle_alpha   103.05
_cell_angle_beta   103.05
_cell_angle_gamma   36.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIr2Se
_chemical_formula_sum   'Ni1 Ir2 Se1'
_cell_volume   58.39
_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  Ni2  1  0.71  0.0  0.32  1.0
  Ir  Ir0  1  0.93  0.0  0.63  1.0
  Ir  Ir1  1  0.31  0.0  0.45  1.0
  Se  Se3  1  0.11  0.0  0.37  1.0

data_NiIr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.55
_cell_length_c   4.85
_cell_angle_alpha   103.05
_cell_angle_beta   90.0
_cell_angle_gamma   108.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiIr2Se
_chemical_formula_sum   'Ni1 Ir2 Se1'
_cell_volume   58.39
_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  0.29  0.68  1.0
  Ir  Ir1  1  0.0  0.07  0.37  1.0
  Ir  Ir2  1  0.0  0.69  0.55  1.0
  Se  Se3  1  0.0  0.89  0.63  1.0

Ni Ir Ir Se
Ni Ir Ir Se 0 3 + o o 0 1 o o o 1 3 + o o 2 3 o o o 