data_LaTi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.63
_cell_angle_alpha   102.93
_cell_angle_beta   102.93
_cell_angle_gamma   34.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Hg
_chemical_formula_sum   'La1 Ti2 Hg1'
_cell_volume   89.2
_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  La1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.51  0.0  0.89  1.0
  Ti  Ti3  1  0.43  0.0  0.59  1.0
  Hg  Hg0  1  0.47  0.0  0.74  1.0

data_LaTi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.37
_cell_length_c   5.63
_cell_angle_alpha   102.93
_cell_angle_beta   90.0
_cell_angle_gamma   107.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTi2Hg
_chemical_formula_sum   'La1 Ti2 Hg1'
_cell_volume   89.2
_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
  Ti  Ti1  1  0.0  0.49  0.11  1.0
  Ti  Ti2  1  0.0  0.57  0.41  1.0
  Hg  Hg3  1  0.0  0.53  0.26  1.0

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