data_CrHg2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.23
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2Os
_chemical_formula_sum   'Cr1 Hg2 Os1'
_cell_volume   67.72
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.45  0.11  0.36  1.0
  Hg  Hg2  1  0.45  0.11  0.14  1.0
  Os  Os3  1  0.0  0.0  0.75  1.0

data_CrHg2Os
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.23
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg2Os
_chemical_formula_sum   'Cr1 Hg2 Os1'
_cell_volume   67.72
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.45  0.11  0.14  1.0
  Hg  Hg2  1  0.45  0.11  0.36  1.0
  Os  Os3  1  0.0  0.0  0.75  1.0

Cr Hg Hg Os
Cr Hg Hg Os 0 3 o o - 0 2 o o o 1 2 o o o 