data_HfIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72
_cell_length_b   6.72
_cell_length_c   6.72
_cell_angle_alpha   147.83
_cell_angle_beta   147.83
_cell_angle_gamma   46.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfIr4
_chemical_formula_sum   'Hf1 Ir4'
_cell_volume   85.76
_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
  Hf  Hf0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.86  0.0  0.09  1.0
  Ir  Ir2  1  0.0  0.0  0.97  1.0
  Ir  Ir3  1  0.0  0.0  0.39  1.0
  Ir  Ir4  1  0.0  0.86  0.09  1.0

data_HfIr4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   6.72
_cell_angle_alpha   90.0
_cell_angle_beta   113.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfIr4
_chemical_formula_sum   'Hf2 Ir8'
_cell_volume   171.52
_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
  Hf  Hf0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  4  0.16  0.07  0.23  1.0
  Ir  Ir2  2  0.39  0.0  0.39  1.0
  Ir  Ir3  2  0.47  0.5  0.97  1.0

Hf Ir Ir Ir Ir
Hf Ir Ir Ir Ir 0 2 o o - 1 4 + - o 1 3 + o o 3 4 o - o 