data_NiAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.16
_cell_length_c   5.2
_cell_angle_alpha   101.49
_cell_angle_beta   101.49
_cell_angle_gamma   42.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAs2Ir
_chemical_formula_sum   'Ni1 As2 Ir1'
_cell_volume   59.37
_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  0.55  0.0  0.22  1.0
  As  As1  1  0.08  0.0  0.86  1.0
  Ir  Ir2  1  0.32  0.0  0.54  1.0

data_NiAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.16
_cell_length_c   5.2
_cell_angle_alpha   101.49
_cell_angle_beta   90.0
_cell_angle_gamma   111.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiAs2Ir
_chemical_formula_sum   'Ni1 As2 Ir1'
_cell_volume   59.37
_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  0.0  0.0  1.0
  As  As1  1  0.0  0.45  0.78  1.0
  As  As2  1  0.0  0.92  0.14  1.0
  Ir  Ir3  1  0.0  0.68  0.46  1.0

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