data_HfCrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrHg2
_chemical_formula_sum   'Hf1 Cr1 Hg2'
_cell_volume   75.43
_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  Hf1  1  0.96  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.48  0.89  0.51  1.0
  Hg  Hg3  1  0.48  0.11  0.51  1.0

data_HfCrHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.16
_cell_length_b   3.01
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   109.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfCrHg2
_chemical_formula_sum   'Hf1 Cr1 Hg2'
_cell_volume   75.43
_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
  Hf  Hf0  1  0.96  0.0  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.48  0.5  0.11  1.0
  Hg  Hg3  1  0.48  0.5  0.89  1.0

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