data_Hf5Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   5.64
_cell_length_c   5.64
_cell_angle_alpha   50.95
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Os
_chemical_formula_sum   'Hf5 Os1'
_cell_volume   120.94
_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  0.92  1.0
  Hf  Hf1  1  0.45  0.0  0.83  1.0
  Hf  Hf2  1  0.0  0.0  0.31  1.0
  Hf  Hf3  1  0.45  0.0  0.92  1.0
  Hf  Hf4  1  0.0  0.0  0.88  1.0
  Os  Os5  1  0.45  0.0  0.3  1.0

data_Hf5Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.85
_cell_length_b   4.9
_cell_length_c   5.64
_cell_angle_alpha   90.0
_cell_angle_beta   115.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf5Os
_chemical_formula_sum   'Hf5 Os1'
_cell_volume   120.94
_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  0.08  0.45  0.08  1.0
  Hf  Hf1  1  0.08  0.0  0.08  1.0
  Hf  Hf2  1  0.12  0.0  0.12  1.0
  Hf  Hf3  1  0.17  0.45  0.17  1.0
  Hf  Hf4  1  0.69  0.0  0.69  1.0
  Os  Os5  1  0.7  0.45  0.7  1.0

Hf Hf Hf Hf Hf Os
Hf Hf Hf Hf Hf Os 0 4 o o o 0 2 o o + 1 3 o o o 2 5 o o o 2 4 o o - 3 5 o o + 