data_BaZrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48
_cell_length_b   5.17
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   91.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrHg2
_chemical_formula_sum   'Ba1 Zr1 Hg2'
_cell_volume   114.22
_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
  Ba  Ba0  1  0.15  0.59  0.09  1.0
  Zr  Zr3  1  0.32  0.0  0.41  1.0
  Hg  Hg1  1  0.89  0.0  0.32  1.0
  Hg  Hg2  1  0.98  0.59  0.03  1.0

data_BaZrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.17
_cell_length_c   6.34
_cell_angle_alpha   90.0
_cell_angle_beta   91.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrHg2
_chemical_formula_sum   'Ba1 Zr1 Hg2'
_cell_volume   114.22
_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
  Ba  Ba0  1  0.15  0.59  0.09  1.0
  Zr  Zr1  1  0.32  0.0  0.41  1.0
  Hg  Hg2  1  0.89  0.0  0.32  1.0
  Hg  Hg3  1  0.98  0.59  0.03  1.0

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