data_Ba2BeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.73
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BeSi
_chemical_formula_sum   'Ba2 Be1 Si1'
_cell_volume   140.07
_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  0.0  0.63  1.0
  Ba  Ba1  1  0.05  0.36  0.4  1.0
  Be  Be2  1  0.0  0.0  0.57  1.0
  Si  Si3  1  0.05  0.36  0.5  1.0

data_Ba2BeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   4.73
_cell_length_c   7.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2BeSi
_chemical_formula_sum   'Ba2 Be1 Si1'
_cell_volume   140.07
_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  0.0  0.63  1.0
  Ba  Ba1  1  0.05  0.36  0.4  1.0
  Be  Be2  1  0.0  0.0  0.57  1.0
  Si  Si3  1  0.05  0.36  0.5  1.0

Ba Ba Be Si
Ba Ba Be Si 0 2 o o o 1 3 o o o 