data_Hg2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   121.38
_cell_angle_beta   121.38
_cell_angle_gamma   87.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeSe
_chemical_formula_sum   'Hg2 Ge1 Se1'
_cell_volume   95.66
_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  0.53  0.0  0.87  1.0
  Hg  Hg2  1  0.0  0.0  0.73  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.53  0.87  1.0

data_Hg2GeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.17
_cell_angle_alpha   119.31
_cell_angle_beta   119.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeSe
_chemical_formula_sum   'Hg2 Ge1 Se1'
_cell_volume   95.66
_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  0.13  0.0  0.67  1.0
  Hg  Hg1  1  0.27  0.0  0.27  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.67  0.53  0.67  1.0

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