data_La2ZnHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   123.15
_cell_angle_beta   123.15
_cell_angle_gamma   84.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZnHg2
_chemical_formula_sum   'La2 Zn1 Hg2'
_cell_volume   143.66
_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
  La  La2  1  0.0  0.85  0.21  1.0
  La  La3  1  0.85  0.0  0.21  1.0
  Zn  Zn4  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.46  1.0
  Hg  Hg1  1  0.0  0.0  0.39  1.0

data_La2ZnHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.06
_cell_length_b   8.06
_cell_length_c   5.98
_cell_angle_alpha   90.0
_cell_angle_beta   132.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2ZnHg2
_chemical_formula_sum   'La4 Zn2 Hg4'
_cell_volume   287.31
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  La  La0  4  0.21  0.42  0.64  1.0
  Zn  Zn1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.04  0.5  0.54  1.0
  Hg  Hg3  2  0.11  0.5  0.61  1.0

La La Zn Hg Hg
La La Zn Hg Hg 0 4 o + o 0 2 o + o 1 4 + o o 1 2 + o o 3 4 o o o 