data_NiAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66
_cell_length_b   7.66
_cell_length_c   7.66
_cell_angle_alpha   22.75
_cell_angle_beta   22.75
_cell_angle_gamma   22.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAs2Ir
_chemical_formula_sum   'Ni1 As2 Ir1'
_cell_volume   59.09
_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  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.69  1.0
  As  As1  1  0.0  0.0  0.7  1.0
  Ir  Ir2  1  0.0  0.0  0.19  1.0

data_NiAs2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.24
_cell_length_b   3.02
_cell_length_c   7.66
_cell_angle_alpha   90.0
_cell_angle_beta   103.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiAs2Ir
_chemical_formula_sum   'Ni2 As4 Ir2'
_cell_volume   118.19
_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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  As  As1  2  -0.0  0.0  0.3  1.0
  As  As2  2  -0.0  0.0  0.31  1.0
  Ir  Ir3  2  -0.0  0.0  0.81  1.0

Ni As As Ir