data_CuSiHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   6.65
_cell_angle_alpha   104.79
_cell_angle_beta   104.79
_cell_angle_gamma   41.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiHg2
_chemical_formula_sum   'Cu1 Si1 Hg2'
_cell_volume   80.6
_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
  Cu  Cu0  1  0.62  0.0  0.23  1.0
  Si  Si3  1  0.27  0.0  0.53  1.0
  Hg  Hg1  1  0.13  0.0  0.2  1.0
  Hg  Hg2  1  0.58  0.0  0.63  1.0

data_CuSiHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.38
_cell_length_c   6.65
_cell_angle_alpha   104.79
_cell_angle_beta   90.0
_cell_angle_gamma   110.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSiHg2
_chemical_formula_sum   'Cu1 Si1 Hg2'
_cell_volume   80.6
_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
  Cu  Cu0  1  0.0  0.38  0.77  1.0
  Si  Si1  1  0.0  0.73  0.47  1.0
  Hg  Hg2  1  0.0  0.42  0.37  1.0
  Hg  Hg3  1  0.0  0.87  0.8  1.0

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