data_CaBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2
_chemical_formula_sum   'Ca2 Be4'
_cell_volume   104.97
_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  0.0  0.69  0.18  1.0
  Ca  Ca5  1  0.33  0.35  0.39  1.0
  Be  Be0  1  0.0  0.0  0.79  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Be  Be2  1  0.33  0.35  0.18  1.0
  Be  Be3  1  0.0  0.69  0.39  1.0

data_CaBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2
_chemical_formula_sum   'Ca2 Be4'
_cell_volume   104.97
_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  0.69  0.18  1.0
  Ca  Ca1  1  0.33  0.35  0.39  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Be  Be3  1  0.0  0.0  0.79  1.0
  Be  Be4  1  0.0  0.69  0.39  1.0
  Be  Be5  1  0.33  0.35  0.18  1.0

Ca Ca Be Be Be Be