data_Zn3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Ir
_chemical_formula_sum   'Zn3 Ir1'
_cell_volume   59.55
_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
  Zn  Zn1  1  0.41  0.0  0.55  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.41  0.0  0.23  1.0
  Ir  Ir0  1  0.0  0.0  0.39  1.0

data_Zn3Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.79
_cell_length_b   4.86
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn3Ir
_chemical_formula_sum   'Zn6 Ir2'
_cell_volume   119.11
_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
  Zn  Zn0  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.41  0.0  0.23  1.0
  Zn  Zn2  2  0.41  0.0  0.55  1.0
  Ir  Ir3  2  0.0  0.0  0.39  1.0

Zn Zn Zn Ir