data_HgGeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   6.88
_cell_angle_alpha   104.71
_cell_angle_beta   104.71
_cell_angle_gamma   59.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeSe2
_chemical_formula_sum   'Hg1 Ge1 Se2'
_cell_volume   93.09
_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  Hg1  1  0.52  0.0  0.29  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.31  0.0  0.05  1.0
  Se  Se3  1  0.73  0.0  0.54  1.0

data_HgGeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.06
_cell_length_c   6.88
_cell_angle_alpha   104.71
_cell_angle_beta   90.0
_cell_angle_gamma   119.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeSe2
_chemical_formula_sum   'Hg1 Ge1 Se2'
_cell_volume   93.09
_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  0.0  0.48  0.71  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.27  0.46  1.0
  Se  Se3  1  0.0  0.69  0.95  1.0

Hg Ge Se Se