data_CaBe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71
_cell_length_b   6.71
_cell_length_c   6.77
_cell_angle_alpha   116.77
_cell_angle_beta   116.77
_cell_angle_gamma   31.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe
_chemical_formula_sum   'Ca3 Be3'
_cell_volume   139.16
_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
  Ca  Ca3  1  0.55  0.0  0.32  1.0
  Ca  Ca4  1  0.78  0.0  0.18  1.0
  Ca  Ca5  1  0.49  0.0  0.6  1.0
  Be  Be0  1  0.54  0.0  0.07  1.0
  Be  Be1  1  0.42  0.0  0.88  1.0
  Be  Be2  1  0.09  0.0  0.9  1.0

data_CaBe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   6.71
_cell_length_c   6.77
_cell_angle_alpha   116.77
_cell_angle_beta   90.0
_cell_angle_gamma   105.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe
_chemical_formula_sum   'Ca3 Be3'
_cell_volume   139.16
_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
  Ca  Ca0  1  0.0  0.22  0.82  1.0
  Ca  Ca1  1  0.0  0.45  0.68  1.0
  Ca  Ca2  1  0.0  0.51  0.4  1.0
  Be  Be3  1  0.0  0.46  0.93  1.0
  Be  Be4  1  0.0  0.58  0.12  1.0
  Be  Be5  1  0.0  0.91  0.1  1.0

Ca Ca Ca Be Be Be