data_ZrHgAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.76
_cell_length_b   3.89
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   94.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgAs2
_chemical_formula_sum   'Zr1 Hg1 As2'
_cell_volume   84.65
_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  0.45  0.0  0.64  1.0
  Hg  Hg2  1  0.88  0.94  0.62  1.0
  As  As0  1  0.34  0.94  0.36  1.0
  As  As1  1  0.81  0.0  0.87  1.0

data_ZrHgAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.89
_cell_length_c   5.81
_cell_angle_alpha   90.0
_cell_angle_beta   94.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHgAs2
_chemical_formula_sum   'Zr1 Hg1 As2'
_cell_volume   84.65
_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  0.45  0.0  0.64  1.0
  Hg  Hg1  1  0.88  0.94  0.62  1.0
  As  As2  1  0.34  0.94  0.36  1.0
  As  As3  1  0.81  0.0  0.87  1.0

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