data_HfMnOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   2.82
_cell_angle_alpha   102.29
_cell_angle_beta   102.29
_cell_angle_gamma   116.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnOs2
_chemical_formula_sum   'Hf1 Mn1 Os2'
_cell_volume   62.39
_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  0.74  0.0  0.0  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.8  0.21  0.29  1.0
  Os  Os3  1  0.8  0.79  0.29  1.0

data_HfMnOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   5.04
_cell_length_c   5.21
_cell_angle_alpha   116.86
_cell_angle_beta   102.29
_cell_angle_gamma   96.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnOs2
_chemical_formula_sum   'Hf1 Mn1 Os2'
_cell_volume   62.39
_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  0.74  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.07  0.79  0.58  1.0
  Os  Os3  1  0.5  0.21  0.01  1.0

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