data_BeSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   116.64
_cell_angle_beta   116.64
_cell_angle_gamma   116.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSi3
_chemical_formula_sum   'Be1 Si3'
_cell_volume   53.31
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.0  0.39  0.9  1.0
  Si  Si2  1  0.93  0.81  0.9  1.0
  Si  Si3  1  0.07  0.81  0.9  1.0

data_BeSi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   116.64
_cell_angle_beta   100.69
_cell_angle_gamma   100.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeSi3
_chemical_formula_sum   'Be1 Si3'
_cell_volume   53.31
_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
  Be  Be0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.9  0.83  0.09  1.0
  Si  Si2  1  0.9  0.9  0.51  1.0
  Si  Si3  1  0.9  0.97  0.09  1.0

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