data_Nb3IrSe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94
_cell_length_b   6.94
_cell_length_c   23.68
_cell_angle_alpha   90.51
_cell_angle_beta   90.18
_cell_angle_gamma   119.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3IrSe8
_chemical_formula_sum   'Nb3 Ir1 Se8'
_cell_volume   990.95
_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  0.48  0.48  0.5  1.0
  Nb  Nb1  1  0.47  1.0  0.5  1.0
  Nb  Nb2  1  1.0  0.47  0.5  1.0
  Ir  Ir3  1  0.05  0.05  0.5  1.0
  Se  Se4  1  0.35  0.18  0.58  1.0
  Se  Se5  1  0.32  0.66  0.57  1.0
  Se  Se6  1  0.85  0.7  0.56  1.0
  Se  Se7  1  0.18  0.34  0.42  1.0
  Se  Se8  1  0.65  0.32  0.43  1.0
  Se  Se9  1  0.69  0.85  0.44  1.0
  Se  Se10  1  0.83  0.15  0.57  1.0
  Se  Se11  1  0.15  0.83  0.43  1.0

Nb Nb Nb Ir Se Se Se Se Se Se Se Se 0 7 o o o 0 3 o o o 0 5 o o o 0 8 o o o 0 4 o o o 0 9 o o o 0 6 o o o 1 11 o o o 1 3 o + o 1 4 o + o 1 9 o o o 1 5 o o o 1 8 o + o 1 10 o + o 2 8 o o o 2 10 o o o 2 11 + o o 2 6 o o o 2 7 + o o 2 3 + o o 2 5 + o o 3 9 - - o 3 6 - - o 3 7 o o o 3 10 - o o 3 11 o - o 3 4 o o o 
data_Nb3IrSe8
_symmetry_space_group_name_H-M   C2
_cell_length_a   12.0
_cell_length_b   6.97
_cell_length_c   23.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   5
_chemical_formula_structural   Nb3IrSe8
_chemical_formula_sum   'Nb6 Ir2 Se16'
_cell_volume   1982.04
_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
  Nb  Nb0  4  0.23  0.77  0.5  1.0
  Nb  Nb1  2  0.0  0.52  0.5  1.0
  Ir  Ir2  2  0.0  0.95  0.5  1.0
  Se  Se3  4  0.08  0.23  0.44  1.0
  Se  Se4  4  0.08  0.74  0.42  1.0
  Se  Se5  4  0.16  0.01  0.57  1.0
  Se  Se6  4  0.17  0.51  0.57  1.0
