data_LaMgHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   120.83
_cell_angle_beta   120.83
_cell_angle_gamma   88.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMgHg2
_chemical_formula_sum   'La1 Mg1 Hg2'
_cell_volume   102.86
_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  0.78  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.61  0.0  0.89  1.0
  Hg  Hg1  1  0.0  0.61  0.89  1.0

data_LaMgHg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   134.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaMgHg2
_chemical_formula_sum   'La2 Mg2 Hg4'
_cell_volume   205.72
_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  0.78  1.0
  Mg  Mg1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  4  0.2  0.2  0.28  1.0

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