data_BaBeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.11
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   100.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeB2
_chemical_formula_sum   'Ba1 Be1 B2'
_cell_volume   55.54
_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
  Ba  Ba2  1  0.08  0.0  0.81  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.44  0.55  0.96  1.0
  B  B1  1  0.72  0.55  0.67  1.0

data_BaBeB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   3.18
_cell_length_c   5.72
_cell_angle_alpha   100.19
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBeB2
_chemical_formula_sum   'Ba1 Be1 B2'
_cell_volume   55.54
_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
  Ba  Ba0  1  0.0  0.92  0.19  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.45  0.28  0.33  1.0
  B  B3  1  0.45  0.56  0.04  1.0

Ba Be B B