data_NbAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   5.46
_cell_angle_alpha   100.39
_cell_angle_beta   100.39
_cell_angle_gamma   38.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAs2Ir
_chemical_formula_sum   'Nb1 As2 Ir1'
_cell_volume   65.21
_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  Nb3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.04  0.0  0.36  1.0
  As  As1  1  0.28  0.0  0.99  1.0
  Ir  Ir2  1  0.66  0.0  0.68  1.0

data_NbAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.43
_cell_length_c   5.46
_cell_angle_alpha   100.39
_cell_angle_beta   90.0
_cell_angle_gamma   109.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAs2Ir
_chemical_formula_sum   'Nb1 As2 Ir1'
_cell_volume   65.21
_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
  As  As1  1  0.0  0.72  0.01  1.0
  As  As2  1  0.0  0.96  0.64  1.0
  Ir  Ir3  1  0.0  0.34  0.32  1.0

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