data_CaBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06
_cell_length_b   9.06
_cell_length_c   9.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe2
_chemical_formula_sum   'Ca8 Be16'
_cell_volume   525.71
_cell_formula_units_Z   8
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  Ca16  1  0.68  0.68  0.13  1.0
  Ca  Ca17  1  0.13  0.13  0.13  1.0
  Ca  Ca18  1  0.68  0.13  0.68  1.0
  Ca  Ca19  1  0.13  0.68  0.68  1.0
  Ca  Ca20  1  0.34  0.34  0.88  1.0
  Ca  Ca21  1  0.88  0.88  0.88  1.0
  Ca  Ca22  1  0.34  0.88  0.34  1.0
  Ca  Ca23  1  0.88  0.34  0.34  1.0
  Be  Be0  1  0.6  0.8  0.8  1.0
  Be  Be1  1  0.8  0.6  0.8  1.0
  Be  Be2  1  0.6  0.6  0.6  1.0
  Be  Be3  1  0.8  0.8  0.6  1.0
  Be  Be4  1  0.2  0.2  0.69  1.0
  Be  Be5  1  0.71  0.2  0.2  1.0
  Be  Be6  1  0.2  0.71  0.2  1.0
  Be  Be7  1  0.2  0.69  0.2  1.0
  Be  Be8  1  0.69  0.2  0.2  1.0
  Be  Be9  1  0.2  0.2  0.71  1.0
  Be  Be10  1  0.41  0.41  0.32  1.0
  Be  Be11  1  0.49  0.41  0.41  1.0
  Be  Be12  1  0.41  0.49  0.41  1.0
  Be  Be13  1  0.41  0.32  0.41  1.0
  Be  Be14  1  0.32  0.41  0.41  1.0
  Be  Be15  1  0.41  0.41  0.49  1.0

data_CaBe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   9.06
_cell_length_b   9.06
_cell_length_c   22.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaBe2
_chemical_formula_sum   'Ca24 Be48'
_cell_volume   1577.13
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.03  0.52  0.84  1.0
  Ca  Ca1  9  0.18  0.36  0.48  1.0
  Ca  Ca2  3  0.0  0.0  0.12  1.0
  Ca  Ca3  3  0.0  0.0  0.87  1.0
  Be  Be4  9  0.01  0.5  0.3  1.0
  Be  Be5  9  0.03  0.06  0.57  1.0
  Be  Be6  9  0.06  0.03  0.62  1.0
  Be  Be7  9  0.14  0.07  0.26  1.0
  Be  Be8  9  0.17  0.34  0.63  1.0
  Be  Be9  3  0.0  0.0  0.4  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be Be