data_LaCuIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   2.95
_cell_angle_alpha   104.58
_cell_angle_beta   104.58
_cell_angle_gamma   117.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuIr2
_chemical_formula_sum   'La1 Cu1 Ir2'
_cell_volume   69.77
_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
  La  La3  1  0.86  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.71  0.36  0.29  1.0
  Ir  Ir2  1  0.71  0.64  0.29  1.0

data_LaCuIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   5.01
_cell_length_c   5.52
_cell_angle_alpha   116.36
_cell_angle_beta   104.58
_cell_angle_gamma   92.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCuIr2
_chemical_formula_sum   'La1 Cu1 Ir2'
_cell_volume   69.77
_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
  La  La0  1  -0.0  0.0  0.86  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.65  0.36  0.07  1.0
  Ir  Ir3  1  0.93  0.64  0.35  1.0

La Cu Ir Ir