data_TiAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   121.73
_cell_angle_beta   118.68
_cell_angle_gamma   89.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Ir
_chemical_formula_sum   'Ti1 As2 Ir1'
_cell_volume   62.57
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.28  0.53  1.0
  As  As1  1  0.17  0.0  0.64  1.0
  Ir  Ir2  1  0.0  0.0  0.16  1.0

data_TiAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   61.32
_cell_angle_beta   60.87
_cell_angle_gamma   60.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Ir
_chemical_formula_sum   'Ti1 As2 Ir1'
_cell_volume   62.57
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.0  0.83  0.64  1.0
  As  As2  1  0.28  0.0  0.25  1.0
  Ir  Ir3  1  0.0  0.0  0.16  1.0

Ti As As Ir
Ti As As Ir 0 3 o o o 1 3 o o o 1 2 o o o 2 3 o o o 