data_HfSc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   139.39
_cell_angle_beta   139.39
_cell_angle_gamma   58.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Ir
_chemical_formula_sum   'Hf1 Sc2 Ir1'
_cell_volume   77.72
_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
  Sc  Sc2  1  0.0  0.98  0.48  1.0
  Sc  Sc3  1  0.98  0.0  0.48  1.0
  Ir  Ir1  1  0.0  0.0  0.97  1.0

data_HfSc2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.7
_cell_angle_alpha   90.0
_cell_angle_beta   119.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSc2Ir
_chemical_formula_sum   'Hf2 Sc4 Ir2'
_cell_volume   155.45
_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
  Sc  Sc1  4  0.49  0.49  0.5  1.0
  Ir  Ir2  2  0.0  0.0  0.03  1.0

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