data_Ba2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ir3
_chemical_formula_sum   'Ba2 Ir3'
_cell_volume   142.64
_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  0.1  0.21  0.8  1.0
  Ba  Ba1  1  0.0  0.43  0.51  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.1  0.21  0.92  1.0
  Ir  Ir4  1  0.0  0.43  0.39  1.0

data_Ba2Ir3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   9.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Ir3
_chemical_formula_sum   'Ba2 Ir3'
_cell_volume   142.64
_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  0.43  0.51  1.0
  Ba  Ba1  1  0.1  0.21  0.8  1.0
  Ir  Ir2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.43  0.39  1.0
  Ir  Ir4  1  0.1  0.21  0.92  1.0

Ba Ba Ir Ir Ir
Ba Ba Ir Ir Ir 0 3 o o o 1 4 o o o 2 3 o o - 