data_Zr2InHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   3.14
_cell_angle_alpha   100.02
_cell_angle_beta   100.02
_cell_angle_gamma   116.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InHg
_chemical_formula_sum   'Zr2 In1 Hg1'
_cell_volume   94.12
_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  0.54  0.48  1.0
  Zr  Zr3  1  0.04  0.46  0.48  1.0
  In  In1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.13  0.0  0.0  1.0

data_Zr2InHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   116.81
_cell_angle_beta   100.02
_cell_angle_gamma   100.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2InHg
_chemical_formula_sum   'Zr2 In1 Hg1'
_cell_volume   94.12
_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  0.48  0.04  0.46  1.0
  Zr  Zr1  1  0.48  0.04  0.54  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  Hg  Hg3  1  0.0  0.13  0.0  1.0

Zr Zr In Hg
Zr Zr In Hg 0 1 o o o 2 3 o o o 