data_CrHg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   3.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrHg3
_chemical_formula_sum   'Cr1 Hg3'
_cell_volume   87.87
_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  0.5  0.86  0.71  1.0
  Hg  Hg2  1  0.5  0.14  0.71  1.0
  Hg  Hg3  1  0.01  0.0  0.0  1.0

data_CrHg3
_symmetry_space_group_name_H-M   P2
_cell_length_a   5.23
_cell_length_b   3.41
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   109.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   CrHg3
_chemical_formula_sum   'Cr1 Hg3'
_cell_volume   87.87
_cell_formula_units_Z   1
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  1  0.0  0.0  0.0  1.0
  Hg  Hg1  2  0.5  0.29  0.14  1.0
  Hg  Hg2  1  0.0  0.0  0.0  1.0

Cr Hg Hg Hg
Cr Hg Hg Hg 0 3 o o o 1 2 o + o 