data_BeGe2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   126.67
_cell_angle_beta   126.67
_cell_angle_gamma   78.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGe2Sb
_chemical_formula_sum   'Be1 Ge2 Sb1'
_cell_volume   76.5
_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  0.0  1.0
  Ge  Ge1  1  0.23  0.0  0.92  1.0
  Ge  Ge2  1  0.0  0.0  0.84  1.0
  Sb  Sb3  1  0.0  0.23  0.92  1.0

data_BeGe2Sb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   4.97
_cell_angle_alpha   116.67
_cell_angle_beta   116.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGe2Sb
_chemical_formula_sum   'Be1 Ge2 Sb1'
_cell_volume   76.5
_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  0.0  1.0
  Ge  Ge1  1  0.08  0.0  0.31  1.0
  Ge  Ge2  1  0.16  0.0  0.16  1.0
  Sb  Sb3  1  0.31  0.23  0.31  1.0

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