data_In2CuIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   5.27
_cell_angle_alpha   100.64
_cell_angle_beta   100.64
_cell_angle_gamma   38.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2CuIr
_chemical_formula_sum   'In2 Cu1 Ir1'
_cell_volume   71.12
_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
  In  In1  1  0.41  0.0  0.87  1.0
  In  In2  1  0.37  0.0  0.31  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.89  0.0  0.59  1.0

data_In2CuIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.68
_cell_length_c   5.27
_cell_angle_alpha   100.64
_cell_angle_beta   90.0
_cell_angle_gamma   109.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2CuIr
_chemical_formula_sum   'In2 Cu1 Ir1'
_cell_volume   71.12
_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
  In  In0  1  0.0  0.59  0.13  1.0
  In  In1  1  0.0  0.63  0.69  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.11  0.41  1.0

In In Cu Ir
In In Cu Ir 0 3 - o o 0 2 o o + 0 2 + o + 0 1 o o + 1 2 o o o 1 3 o o o 2 3 - o - 