data_HfP2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   4.62
_cell_length_c   4.61
_cell_angle_alpha   104.05
_cell_angle_beta   104.05
_cell_angle_gamma   39.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfP2Os
_chemical_formula_sum   'Hf1 P2 Os1'
_cell_volume   60.82
_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  0.78  0.0  0.98  1.0
  P  P2  1  0.46  0.0  0.24  1.0
  P  P3  1  0.2  0.0  0.17  1.0
  Os  Os1  1  0.28  0.0  0.74  1.0

data_HfP2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.61
_cell_length_c   4.62
_cell_angle_alpha   104.05
_cell_angle_beta   109.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfP2Os
_chemical_formula_sum   'Hf1 P2 Os1'
_cell_volume   60.82
_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  0.98  0.78  1.0
  P  P1  1  0.0  0.17  0.2  1.0
  P  P2  1  0.0  0.24  0.46  1.0
  Os  Os3  1  0.0  0.74  0.28  1.0

Hf P P Os
Hf P P Os 0 3 o o o 0 1 o o + 0 2 + o + 1 2 o o o 1 3 o o - 2 3 o o o 2 3 o o - 