data_Ti2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiIr
_chemical_formula_sum   'Ti2 Ni1 Ir1'
_cell_volume   56.89
_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  Ti2  1  0.04  0.0  0.6  1.0
  Ti  Ti3  1  0.04  0.0  0.99  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.3  1.0

data_Ti2NiIr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.94
_cell_length_b   2.94
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2NiIr
_chemical_formula_sum   'Ti2 Ni1 Ir1'
_cell_volume   56.93
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.04  0.0  0.6  1.0
  Ti  Ti1  1  0.04  0.0  0.99  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.0  0.3  1.0

Ti Ti Ni Ir
Ti Ti Ni Ir 0 3 o o o 1 2 o o + 1 3 o o + 2 3 o o o 