data_LaReHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   5.59
_cell_angle_alpha   133.65
_cell_angle_beta   133.65
_cell_angle_gamma   67.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaReHg2
_chemical_formula_sum   'La1 Re1 Hg2'
_cell_volume   90.03
_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  0.65  1.0
  Hg  Hg0  1  0.0  0.2  0.32  1.0
  Hg  Hg1  1  0.2  0.0  0.32  1.0

data_LaReHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   5.59
_cell_angle_alpha   90.0
_cell_angle_beta   123.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaReHg2
_chemical_formula_sum   'La2 Re2 Hg4'
_cell_volume   180.06
_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  0.35  0.0  0.35  1.0
  Hg  Hg2  4  0.28  0.4  0.88  1.0

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