data_NbIrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   4.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIrSe2
_chemical_formula_sum   'Nb1 Ir1 Se2'
_cell_volume   73.43
_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
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.75  0.0  0.0  1.0
  Se  Se2  1  0.75  0.46  0.15  1.0
  Se  Se3  1  0.75  0.54  0.15  1.0

data_NbIrSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   4.3
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbIrSe2
_chemical_formula_sum   'Nb1 Ir1 Se2'
_cell_volume   73.43
_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
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.75  0.0  0.0  1.0
  Se  Se2  1  0.75  0.46  0.15  1.0
  Se  Se3  1  0.75  0.54  0.15  1.0

Nb Ir Se Se
Nb Ir Se Se 0 1 - o o 2 3 o o o 