data_CaBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.78
_cell_angle_alpha   107.05
_cell_angle_beta   107.05
_cell_angle_gamma   39.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2
_chemical_formula_sum   'Ca2 Be4'
_cell_volume   111.41
_cell_formula_units_Z   2
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  Ca4  1  0.27  0.0  0.23  1.0
  Ca  Ca5  1  0.48  0.0  0.4  1.0
  Be  Be0  1  0.17  0.0  0.65  1.0
  Be  Be1  1  0.46  0.0  0.24  1.0
  Be  Be2  1  0.39  0.0  0.06  1.0
  Be  Be3  1  0.32  0.0  1.0  1.0

data_CaBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   5.66
_cell_length_c   5.78
_cell_angle_alpha   107.05
_cell_angle_beta   90.0
_cell_angle_gamma   109.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2
_chemical_formula_sum   'Ca2 Be4'
_cell_volume   111.41
_cell_formula_units_Z   2
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  0.0  0.52  0.6  1.0
  Ca  Ca1  1  0.0  0.73  0.77  1.0
  Be  Be2  1  0.0  0.54  0.76  1.0
  Be  Be3  1  0.0  0.61  0.94  1.0
  Be  Be4  1  0.0  0.68  0.0  1.0
  Be  Be5  1  0.0  0.83  0.35  1.0

Ca Ca Be Be Be Be