data_BeGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGe2Se
_chemical_formula_sum   'Be1 Ge2 Se1'
_cell_volume   75.75
_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
  Be  Be0  1  0.0  0.0  0.2  1.0
  Ge  Ge1  1  0.71  0.0  0.31  1.0
  Ge  Ge2  1  0.0  0.0  0.37  1.0
  Se  Se3  1  0.71  0.0  0.5  1.0

data_BeGe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   8.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGe2Se
_chemical_formula_sum   'Be1 Ge2 Se1'
_cell_volume   75.75
_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
  Be  Be0  1  0.0  0.0  0.2  1.0
  Ge  Ge1  1  0.0  0.0  0.37  1.0
  Ge  Ge2  1  0.71  0.0  0.31  1.0
  Se  Se3  1  0.71  0.0  0.5  1.0

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