data_Hg2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   6.79
_cell_angle_alpha   149.96
_cell_angle_beta   126.1
_cell_angle_gamma   62.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeSe
_chemical_formula_sum   'Hg2 Ge1 Se1'
_cell_volume   125.54
_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  0.0  0.08  0.49  1.0
  Hg  Hg2  1  0.0  0.0  0.06  1.0
  Ge  Ge0  1  0.0  0.0  0.15  1.0
  Se  Se3  1  0.0  0.08  0.67  1.0

data_Hg2GeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   6.16
_cell_length_c   6.79
_cell_angle_alpha   116.95
_cell_angle_beta   105.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeSe
_chemical_formula_sum   'Hg2 Ge1 Se1'
_cell_volume   125.54
_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  0.51  0.59  0.59  1.0
  Hg  Hg1  1  0.94  0.94  0.94  1.0
  Ge  Ge2  1  0.85  0.85  0.85  1.0
  Se  Se3  1  0.33  0.41  0.41  1.0

Hg Hg Ge Se
Hg Hg Ge Se 0 3 o o o 1 2 o o o 