data_LaZrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrHg2
_chemical_formula_sum   'La1 Zr1 Hg2'
_cell_volume   99.77
_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  0.44  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.72  0.22  0.64  1.0
  Hg  Hg1  1  0.72  0.78  0.64  1.0

data_LaZrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   104.49
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrHg2
_chemical_formula_sum   'La1 Zr1 Hg2'
_cell_volume   99.77
_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  0.44  0.0  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.64  0.72  0.22  1.0
  Hg  Hg3  1  0.64  0.72  0.78  1.0

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