data_Zr2SiHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SiHg
_chemical_formula_sum   'Zr2 Si1 Hg1'
_cell_volume   83.93
_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
  Zr  Zr2  1  0.04  0.0  0.28  1.0
  Zr  Zr3  1  0.0  0.0  0.07  1.0
  Si  Si1  1  0.0  0.0  0.98  1.0
  Hg  Hg0  1  0.04  0.0  0.85  1.0

data_Zr2SiHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   8.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2SiHg
_chemical_formula_sum   'Zr2 Si1 Hg1'
_cell_volume   83.93
_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
  Zr  Zr0  1  0.0  0.0  0.07  1.0
  Zr  Zr1  1  0.04  0.0  0.28  1.0
  Si  Si2  1  0.0  0.0  0.98  1.0
  Hg  Hg3  1  0.04  0.0  0.85  1.0

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