data_TiNiIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   4.53
_cell_angle_alpha   100.64
_cell_angle_beta   100.64
_cell_angle_gamma   34.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiIr2
_chemical_formula_sum   'Ti1 Ni1 Ir2'
_cell_volume   55.65
_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  0.58  0.0  0.29  1.0
  Ni  Ni2  1  0.02  0.0  0.22  1.0
  Ir  Ir0  1  0.01  0.0  0.03  1.0
  Ir  Ir1  1  0.5  0.0  0.13  1.0

data_TiNiIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   4.53
_cell_length_c   4.69
_cell_angle_alpha   100.64
_cell_angle_beta   107.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNiIr2
_chemical_formula_sum   'Ti1 Ni1 Ir2'
_cell_volume   55.65
_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  0.29  0.58  1.0
  Ni  Ni1  1  0.0  0.22  0.02  1.0
  Ir  Ir2  1  0.0  0.03  0.01  1.0
  Ir  Ir3  1  0.0  0.13  0.5  1.0

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