data_BaBe2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.4
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Si
_chemical_formula_sum   'Ba1 Be2 Si1'
_cell_volume   74.21
_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  0.52  1.0
  Be  Be1  1  0.55  0.7  0.98  1.0
  Be  Be2  1  0.55  0.7  0.06  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_BaBe2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.4
_cell_length_c   7.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaBe2Si
_chemical_formula_sum   'Ba1 Be2 Si1'
_cell_volume   74.21
_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  0.52  1.0
  Be  Be1  1  0.55  0.7  0.06  1.0
  Be  Be2  1  0.55  0.7  0.98  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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