data_LaZrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   135.78
_cell_angle_beta   135.78
_cell_angle_gamma   64.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrHg2
_chemical_formula_sum   'La1 Zr1 Hg2'
_cell_volume   102.28
_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  0.25  0.53  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.25  0.0  0.53  1.0
  Hg  Hg1  1  0.0  0.0  0.06  1.0

data_LaZrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.97
_cell_angle_alpha   112.11
_cell_angle_beta   112.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrHg2
_chemical_formula_sum   'La1 Zr1 Hg2'
_cell_volume   102.28
_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  0.72  0.25  0.72  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.47  0.0  0.72  1.0
  Hg  Hg3  1  0.94  0.0  0.94  1.0

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