data_BaZn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   128.5
_cell_angle_beta   128.5
_cell_angle_gamma   75.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn2Ir
_chemical_formula_sum   'Ba1 Zn2 Ir1'
_cell_volume   85.22
_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
  Zn  Zn2  1  0.0  0.27  0.06  1.0
  Zn  Zn3  1  0.27  0.0  0.06  1.0
  Ir  Ir1  1  0.0  0.0  0.13  1.0

data_BaZn2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.43
_cell_length_b   6.43
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   127.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaZn2Ir
_chemical_formula_sum   'Ba2 Zn4 Ir2'
_cell_volume   170.44
_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
  Ba  Ba0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  4  0.36  0.36  0.79  1.0
  Ir  Ir2  2  0.0  0.0  0.13  1.0

Ba Zn Zn Ir
Ba Zn Zn Ir 0 3 o o o 0 1 o o o 0 2 o o o 