data_CaBeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   134.12
_cell_angle_beta   134.12
_cell_angle_gamma   66.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeSi2
_chemical_formula_sum   'Ca1 Be1 Si2'
_cell_volume   67.15
_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
  Ca  Ca1  1  0.99  0.0  0.13  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.0  0.25  1.0
  Si  Si3  1  0.0  0.99  0.13  1.0

data_CaBeSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   3.97
_cell_length_c   5.1
_cell_angle_alpha   112.94
_cell_angle_beta   112.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBeSi2
_chemical_formula_sum   'Ca1 Be1 Si2'
_cell_volume   67.15
_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
  Ca  Ca0  1  0.13  0.14  0.14  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.14  0.13  0.14  1.0
  Si  Si3  1  0.25  0.25  0.25  1.0

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