data_BaCu2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   3.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Ir
_chemical_formula_sum   'Ba1 Cu2 Ir1'
_cell_volume   76.05
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.56  0.29  0.78  1.0
  Cu  Cu2  1  0.56  0.71  0.78  1.0
  Ir  Ir3  1  0.12  0.0  0.0  1.0

data_BaCu2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   95.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCu2Ir
_chemical_formula_sum   'Ba1 Cu2 Ir1'
_cell_volume   76.05
_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
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.78  0.56  0.29  1.0
  Cu  Cu2  1  0.78  0.56  0.71  1.0
  Ir  Ir3  1  0.0  0.12  0.0  1.0

Ba Cu Cu Ir