data_Ba2GeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06
_cell_length_b   7.06
_cell_length_c   7.06
_cell_angle_alpha   141.2
_cell_angle_beta   141.2
_cell_angle_gamma   56.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GeSe
_chemical_formula_sum   'Ba2 Ge1 Se1'
_cell_volume   136.91
_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
  Ba  Ba0  1  0.0  0.0  0.23  1.0
  Ba  Ba1  1  0.0  0.34  0.11  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.34  0.0  0.11  1.0

data_Ba2GeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   7.06
_cell_angle_alpha   109.4
_cell_angle_beta   109.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2GeSe
_chemical_formula_sum   'Ba2 Ge1 Se1'
_cell_volume   136.91
_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
  Ba  Ba0  1  0.23  0.34  0.23  1.0
  Ba  Ba1  1  0.77  0.0  0.77  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.89  0.0  0.23  1.0

Ba Ba Ge Se