data_LaZr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   5.37
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   91.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Hg
_chemical_formula_sum   'La1 Zr2 Hg1'
_cell_volume   101.15
_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  0.41  0.0  0.02  1.0
  Zr  Zr2  1  0.31  0.68  0.42  1.0
  Zr  Zr3  1  0.01  0.0  0.17  1.0
  Hg  Hg0  1  0.01  0.68  0.04  1.0

data_LaZr2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.37
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   91.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZr2Hg
_chemical_formula_sum   'La1 Zr2 Hg1'
_cell_volume   101.15
_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  0.41  0.0  0.02  1.0
  Zr  Zr1  1  0.01  0.0  0.17  1.0
  Zr  Zr2  1  0.31  0.68  0.42  1.0
  Hg  Hg3  1  0.01  0.68  0.04  1.0

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