data_Zr3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05
_cell_length_b   6.05
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ir
_chemical_formula_sum   'Zr6 Ir2'
_cell_volume   161.2
_cell_formula_units_Z   2
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
  Zr  Zr2  1  0.0  0.82  0.81  1.0
  Zr  Zr3  1  0.03  0.42  0.27  1.0
  Zr  Zr4  1  0.45  0.33  0.81  1.0
  Zr  Zr5  1  0.58  0.91  0.27  1.0
  Zr  Zr6  1  0.55  0.33  0.81  1.0
  Zr  Zr7  1  0.47  0.91  0.27  1.0
  Ir  Ir0  1  0.03  0.75  0.81  1.0
  Ir  Ir1  1  0.0  0.49  0.27  1.0

data_Zr3Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.08
_cell_length_b   6.05
_cell_length_c   6.05
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr3Ir
_chemical_formula_sum   'Zr6 Ir2'
_cell_volume   161.2
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Zr  Zr0  2  0.23  0.01  0.3  1.0
  Zr  Zr1  2  0.23  0.46  0.79  1.0
  Zr  Zr2  2  0.23  0.57  0.79  1.0
  Ir  Ir3  2  0.23  0.99  0.37  1.0

Zr Zr Zr Zr Zr Zr Ir Ir