data_HfSc2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59
_cell_length_b   9.59
_cell_length_c   9.59
_cell_angle_alpha   18.86
_cell_angle_beta   18.86
_cell_angle_gamma   18.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Os
_chemical_formula_sum   'Hf1 Sc2 Os1'
_cell_volume   80.59
_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  0.0  0.53  1.0
  Sc  Sc3  1  0.0  0.0  0.73  1.0
  Os  Os1  1  0.0  0.0  0.13  1.0

data_HfSc2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.44
_cell_length_b   3.14
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   100.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfSc2Os
_chemical_formula_sum   'Hf2 Sc4 Os2'
_cell_volume   161.18
_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  2  -0.0  0.0  0.47  1.0
  Sc  Sc2  2  -0.0  0.0  0.27  1.0
  Os  Os3  2  0.0  0.0  0.87  1.0

Hf Sc Sc Os
Hf Sc Sc Os 0 3 o o o 1 2 o o o 