data_LaCu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   132.15
_cell_angle_beta   132.15
_cell_angle_gamma   69.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCu2Ir
_chemical_formula_sum   'La1 Cu2 Ir1'
_cell_volume   69.37
_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  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.05  0.0  0.07  1.0
  Cu  Cu1  1  0.0  0.05  0.07  1.0
  Ir  Ir2  1  0.0  0.0  0.14  1.0

data_LaCu2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   125.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaCu2Ir
_chemical_formula_sum   'La2 Cu4 Ir2'
_cell_volume   138.74
_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
  La  La0  2  0.0  0.0  0.0  1.0
  Cu  Cu1  4  0.46  0.48  0.98  1.0
  Ir  Ir2  2  0.36  0.5  0.86  1.0

La Cu Cu Ir