data_GeBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   110.3
_cell_angle_beta   110.3
_cell_angle_gamma   107.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeBi2Se
_chemical_formula_sum   'Ge1 Bi2 Se1'
_cell_volume   116.16
_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
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.04  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.04  0.0  1.0
  Se  Se3  1  0.0  0.0  0.14  1.0

data_GeBi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.27
_cell_length_b   8.61
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   126.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GeBi2Se
_chemical_formula_sum   'Ge2 Bi4 Se2'
_cell_volume   232.32
_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
  Ge  Ge0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  4  0.02  0.02  -0.0  1.0
  Se  Se2  2  0.36  0.5  0.86  1.0

Ge Bi Bi Se
Ge Bi Bi Se 0 2 o o o 0 1 o o o 0 3 o o o 1 3 o o o 2 3 o o o 