data_CrHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg3
_chemical_formula_sum   'Cr2 Hg6'
_cell_volume   170.59
_cell_formula_units_Z   2
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  0.18  0.21  0.23  1.0
  Cr  Cr1  1  0.18  0.79  0.68  1.0
  Hg  Hg2  1  0.62  0.07  0.68  1.0
  Hg  Hg3  1  0.18  0.4  0.68  1.0
  Hg  Hg4  1  0.62  0.93  0.23  1.0
  Hg  Hg5  1  0.73  0.07  0.68  1.0
  Hg  Hg6  1  0.18  0.6  0.23  1.0
  Hg  Hg7  1  0.73  0.93  0.23  1.0

data_CrHg3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.91
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   119.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrHg3
_chemical_formula_sum   'Cr2 Hg6'
_cell_volume   170.59
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.23  0.0  0.79  1.0
  Hg  Hg1  2  0.23  0.55  0.07  1.0
  Hg  Hg2  2  0.23  0.0  0.4  1.0
  Hg  Hg3  2  0.23  0.45  0.07  1.0

Cr Cr Hg Hg Hg Hg Hg Hg