data_TiAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.67
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Ir
_chemical_formula_sum   'Ti1 As2 Ir1'
_cell_volume   66.06
_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  0.44  1.0
  As  As0  1  0.6  0.83  0.26  1.0
  As  As1  1  0.0  0.0  0.69  1.0
  Ir  Ir2  1  0.6  0.83  0.64  1.0

data_TiAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.67
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiAs2Ir
_chemical_formula_sum   'Ti1 As2 Ir1'
_cell_volume   66.06
_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  0.44  1.0
  As  As1  1  0.0  0.0  0.69  1.0
  As  As2  1  0.6  0.83  0.26  1.0
  Ir  Ir3  1  0.6  0.83  0.64  1.0

Ti As As Ir