data_BeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   7.35
_cell_angle_alpha   116.34
_cell_angle_beta   116.34
_cell_angle_gamma   31.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSi
_chemical_formula_sum   'Be3 Si3'
_cell_volume   70.35
_cell_formula_units_Z   3
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  0.86  0.0  0.21  1.0
  Be  Be1  1  0.32  0.0  0.47  1.0
  Be  Be2  1  0.69  0.0  0.87  1.0
  Si  Si3  1  0.7  0.0  0.02  1.0
  Si  Si4  1  0.97  0.0  0.89  1.0
  Si  Si5  1  0.62  0.0  0.21  1.0

data_BeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.45
_cell_length_b   4.56
_cell_length_c   6.72
_cell_angle_alpha   78.85
_cell_angle_beta   79.47
_cell_angle_gamma   74.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSi
_chemical_formula_sum   'Be3 Si3'
_cell_volume   70.35
_cell_formula_units_Z   3
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  0.66  0.21  1.0
  Be  Be1  1  0.0  0.82  0.87  1.0
  Be  Be2  1  0.0  0.85  0.47  1.0
  Si  Si3  1  0.0  0.08  0.89  1.0
  Si  Si4  1  0.0  0.41  0.21  1.0
  Si  Si5  1  0.0  0.69  0.02  1.0

Be Be Be Si Si Si
Be Be Be Si Si Si 0 3 o o o 0 5 o o o 0 1 o + o 0 1 + o o 1 1 + - o 1 2 o o o 2 4 o o o 2 3 o o + 