data_ZrTi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   139.32
_cell_angle_beta   139.32
_cell_angle_gamma   58.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Ir
_chemical_formula_sum   'Zr1 Ti2 Ir1'
_cell_volume   70.44
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.92  0.4  1.0
  Ti  Ti2  1  0.92  0.0  0.4  1.0
  Ir  Ir0  1  0.0  0.0  0.8  1.0

data_ZrTi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   119.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrTi2Ir
_chemical_formula_sum   'Zr2 Ti4 Ir2'
_cell_volume   140.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Zr  Zr0  2  0.0  0.0  0.0  1.0
  Ti  Ti1  4  0.46  0.46  0.52  1.0
  Ir  Ir2  2  0.0  0.0  0.2  1.0

Zr Ti Ti Ir
Zr Ti Ti Ir 0 3 o o - 1 2 - + o 