data_HfReOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   145.48
_cell_angle_beta   128.15
_cell_angle_gamma   63.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReOs2
_chemical_formula_sum   'Hf1 Re1 Os2'
_cell_volume   63.87
_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
  Re  Re3  1  0.0  0.0  0.46  1.0
  Os  Os1  1  0.0  0.3  0.21  1.0
  Os  Os2  1  0.56  0.0  0.25  1.0

data_HfReOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.59
_cell_length_c   5.25
_cell_angle_alpha   115.93
_cell_angle_beta   107.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfReOs2
_chemical_formula_sum   'Hf1 Re1 Os2'
_cell_volume   63.87
_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
  Re  Re1  1  0.0  0.46  0.46  1.0
  Os  Os2  1  0.0  0.25  0.69  1.0
  Os  Os3  1  0.7  0.91  0.91  1.0

Hf Re Os Os