data_BeGe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25
_cell_length_b   3.25
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGe2Se
_chemical_formula_sum   'Be1 Ge2 Se1'
_cell_volume   79.44
_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  0.25  1.0
  Ge  Ge1  1  0.62  0.62  0.36  1.0
  Ge  Ge2  1  0.0  0.0  0.9  1.0
  Se  Se3  1  0.62  0.62  0.8  1.0

data_BeGe2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeGe2Se
_chemical_formula_sum   'Be2 Ge4 Se2'
_cell_volume   158.88
_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
  Be  Be0  2  0.0  0.0  0.25  1.0
  Ge  Ge1  2  0.0  0.0  0.9  1.0
  Ge  Ge2  2  0.12  0.5  0.36  1.0
  Se  Se3  2  0.12  0.5  0.8  1.0

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