data_BeGeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.52
_cell_length_b   3.52
_cell_length_c   4.09
_cell_angle_alpha   96.94
_cell_angle_beta   96.94
_cell_angle_gamma   54.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGeB2
_chemical_formula_sum   'Be1 Ge1 B2'
_cell_volume   41.02
_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  Be2  1  0.94  0.0  0.17  1.0
  Ge  Ge3  1  0.23  0.0  0.14  1.0
  B  B0  1  0.36  0.0  0.13  1.0
  B  B1  1  0.01  0.0  0.64  1.0

data_BeGeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.52
_cell_length_c   4.09
_cell_angle_alpha   96.94
_cell_angle_beta   90.0
_cell_angle_gamma   117.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeGeB2
_chemical_formula_sum   'Be1 Ge1 B2'
_cell_volume   41.02
_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  0.06  0.83  1.0
  Ge  Ge1  1  0.0  0.77  0.86  1.0
  B  B2  1  0.0  0.64  0.87  1.0
  B  B3  1  0.0  0.99  0.36  1.0

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