data_LaHg2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   130.39
_cell_angle_beta   130.39
_cell_angle_gamma   72.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Bi
_chemical_formula_sum   'La1 Hg2 Bi1'
_cell_volume   115.83
_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  La3  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.0  0.74  1.0
  Hg  Hg2  1  0.0  0.47  0.37  1.0
  Bi  Bi0  1  0.47  0.0  0.37  1.0

data_LaHg2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   5.89
_cell_angle_alpha   114.8
_cell_angle_beta   114.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaHg2Bi
_chemical_formula_sum   'La1 Hg2 Bi1'
_cell_volume   115.83
_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  La0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.74  0.74  0.74  1.0
  Hg  Hg2  1  0.9  0.37  0.9  1.0
  Bi  Bi3  1  0.37  0.9  0.9  1.0

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