data_Hg2GeAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02
_cell_length_b   6.02
_cell_length_c   6.02
_cell_angle_alpha   139.5
_cell_angle_beta   139.5
_cell_angle_gamma   58.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeAs
_chemical_formula_sum   'Hg2 Ge1 As1'
_cell_volume   90.97
_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  Hg2  1  0.08  0.0  0.62  1.0
  Hg  Hg3  1  0.0  0.08  0.62  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.25  1.0

data_Hg2GeAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   6.02
_cell_angle_alpha   90.0
_cell_angle_beta   119.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2GeAs
_chemical_formula_sum   'Hg4 Ge2 As2'
_cell_volume   181.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.08  0.46  0.54  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.25  0.0  0.25  1.0

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