data_HfZn2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.33
_cell_length_b   9.33
_cell_length_c   9.33
_cell_angle_alpha   17.64
_cell_angle_beta   17.64
_cell_angle_gamma   17.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZn2Os
_chemical_formula_sum   'Hf1 Zn2 Os1'
_cell_volume   65.16
_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
  Zn  Zn2  1  0.0  0.0  0.71  1.0
  Zn  Zn3  1  0.0  0.0  0.85  1.0
  Os  Os1  1  0.0  0.0  0.78  1.0

data_HfZn2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.96
_cell_length_b   2.86
_cell_length_c   9.33
_cell_angle_alpha   90.0
_cell_angle_beta   100.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfZn2Os
_chemical_formula_sum   'Hf2 Zn4 Os2'
_cell_volume   130.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.0  0.0  0.15  1.0
  Zn  Zn2  2  0.0  0.0  0.29  1.0
  Os  Os3  2  0.0  0.0  0.22  1.0

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