data_LaReHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.7
_cell_length_b   10.7
_cell_length_c   10.7
_cell_angle_alpha   16.56
_cell_angle_beta   16.56
_cell_angle_gamma   16.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaReHg2
_chemical_formula_sum   'La1 Re1 Hg2'
_cell_volume   86.72
_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  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.82  1.0
  Hg  Hg0  1  0.0  0.0  0.64  1.0
  Hg  Hg1  1  0.0  0.0  0.01  1.0

data_LaReHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.34
_cell_length_b   3.08
_cell_length_c   10.7
_cell_angle_alpha   90.0
_cell_angle_beta   99.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaReHg2
_chemical_formula_sum   'La2 Re2 Hg4'
_cell_volume   173.44
_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  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.0  0.0  0.18  1.0
  Hg  Hg2  2  0.0  0.0  0.36  1.0
  Hg  Hg3  2  0.0  0.0  0.99  1.0

La Re Hg Hg
La Re Hg Hg 0 3 o o o 0 1 o o - 1 2 o o o 1 3 o o + 