data_BaBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   6.34
_cell_length_c   6.37
_cell_angle_alpha   106.24
_cell_angle_beta   106.24
_cell_angle_gamma   35.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2
_chemical_formula_sum   'Ba2 Be4'
_cell_volume   143.94
_cell_formula_units_Z   2
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  0.99  0.0  0.86  1.0
  Ba  Ba1  1  0.93  0.0  0.08  1.0
  Be  Be2  1  0.69  0.0  0.53  1.0
  Be  Be3  1  0.11  0.0  0.56  1.0
  Be  Be4  1  0.98  0.0  0.37  1.0
  Be  Be5  1  0.31  0.0  0.96  1.0

data_BaBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.92
_cell_length_b   6.34
_cell_length_c   6.37
_cell_angle_alpha   106.24
_cell_angle_beta   90.0
_cell_angle_gamma   107.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2
_chemical_formula_sum   'Ba2 Be4'
_cell_volume   143.94
_cell_formula_units_Z   2
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  0.01  0.14  1.0
  Ba  Ba1  1  0.0  0.07  0.92  1.0
  Be  Be2  1  0.0  0.02  0.63  1.0
  Be  Be3  1  0.0  0.31  0.47  1.0
  Be  Be4  1  0.0  0.69  0.04  1.0
  Be  Be5  1  0.0  0.89  0.44  1.0

Ba Ba Be Be Be Be