data_LaSi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.24
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSi2Hg
_chemical_formula_sum   'La1 Si2 Hg1'
_cell_volume   98.26
_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
  Si  Si2  1  0.04  0.12  0.17  1.0
  Si  Si3  1  0.04  0.12  0.5  1.0
  Hg  Hg0  1  0.04  0.0  0.83  1.0

data_LaSi2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.24
_cell_length_c   5.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaSi2Hg
_chemical_formula_sum   'La1 Si2 Hg1'
_cell_volume   98.26
_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
  Si  Si1  1  0.04  0.12  0.17  1.0
  Si  Si2  1  0.04  0.12  0.5  1.0
  Hg  Hg3  1  0.04  0.0  0.83  1.0

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