data_ZrFeHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   3.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeHg2
_chemical_formula_sum   'Zr1 Fe1 Hg2'
_cell_volume   78.74
_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  Zr3  1  0.06  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.53  0.13  0.51  1.0
  Hg  Hg2  1  0.53  0.87  0.51  1.0

data_ZrFeHg2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.25
_cell_length_b   3.01
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   108.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrFeHg2
_chemical_formula_sum   'Zr1 Fe1 Hg2'
_cell_volume   78.74
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.06  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.53  0.5  0.13  1.0
  Hg  Hg3  1  0.53  0.5  0.87  1.0

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