data_HgGeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   4.71
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   100.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeAs2
_chemical_formula_sum   'Hg1 Ge1 As2'
_cell_volume   93.41
_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
  Hg  Hg3  1  0.52  0.35  0.33  1.0
  Ge  Ge2  1  0.62  0.0  0.19  1.0
  As  As0  1  0.88  0.0  0.44  1.0
  As  As1  1  0.86  0.35  0.75  1.0

data_HgGeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.71
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   100.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeAs2
_chemical_formula_sum   'Hg1 Ge1 As2'
_cell_volume   93.41
_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
  Hg  Hg0  1  0.52  0.35  0.33  1.0
  Ge  Ge1  1  0.62  0.0  0.19  1.0
  As  As2  1  0.86  0.35  0.75  1.0
  As  As3  1  0.88  0.0  0.44  1.0

Hg Ge As As
Hg Ge As As 0 1 o o o 0 2 o o o 0 3 o o o 1 2 o o o 2 3 o o o 3 3 + o o 