data_HfCd2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.54
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   92.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd2Os
_chemical_formula_sum   'Hf1 Cd2 Os1'
_cell_volume   76.93
_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  Hf2  1  0.86  0.0  0.56  1.0
  Cd  Cd0  1  0.74  0.0  0.55  1.0
  Cd  Cd1  1  0.57  0.77  0.62  1.0
  Os  Os3  1  0.48  0.77  0.75  1.0

data_HfCd2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.54
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   92.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCd2Os
_chemical_formula_sum   'Hf1 Cd2 Os1'
_cell_volume   76.93
_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  0.86  0.0  0.56  1.0
  Cd  Cd1  1  0.57  0.77  0.62  1.0
  Cd  Cd2  1  0.74  0.0  0.55  1.0
  Os  Os3  1  0.48  0.77  0.75  1.0

Hf Cd Cd Os
Hf Cd Cd Os 0 1 o o o 1 2 o - o 2 3 o o o 