data_HfCuHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   3.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCuHg2
_chemical_formula_sum   'Hf1 Cu1 Hg2'
_cell_volume   79.19
_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  0.13  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.56  0.91  0.51  1.0
  Hg  Hg3  1  0.56  0.09  0.51  1.0

data_HfCuHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.23
_cell_length_b   3.02
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   106.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   HfCuHg2
_chemical_formula_sum   'Hf1 Cu1 Hg2'
_cell_volume   79.19
_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  0.13  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.56  0.5  0.09  1.0
  Hg  Hg3  1  0.56  0.5  0.91  1.0

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