data_ZrHgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.65
_cell_length_c   6.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgAs2
_chemical_formula_sum   'Zr1 Hg1 As2'
_cell_volume   85.57
_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  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.96  0.0  0.18  1.0
  As  As0  1  0.85  0.83  0.28  1.0
  As  As1  1  0.75  0.83  0.08  1.0

data_ZrHgAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.68
_cell_length_c   6.36
_cell_angle_alpha   90.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgAs2
_chemical_formula_sum   'Zr1 Hg1 As2'
_cell_volume   85.57
_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  0.0  1.0
  Hg  Hg1  1  0.0  0.04  0.82  1.0
  As  As2  1  0.17  0.15  0.72  1.0
  As  As3  1  0.17  0.25  0.92  1.0

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