data_CaBe3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe3O4
_chemical_formula_sum   'Ca2 Be6 O8'
_cell_volume   159.38
_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  0.64  0.59  1.0
  Ca  Ca1  1  0.29  0.32  0.2  1.0
  Be  Be2  1  0.0  0.64  0.77  1.0
  Be  Be3  1  0.0  0.0  0.0  1.0
  Be  Be4  1  0.0  0.0  0.39  1.0
  Be  Be5  1  0.0  0.64  0.62  1.0
  Be  Be6  1  0.29  0.32  0.17  1.0
  Be  Be7  1  0.29  0.32  0.02  1.0
  O  O8  1  0.23  0.33  0.0  1.0
  O  O9  1  0.23  0.33  0.39  1.0
  O  O10  1  0.0  0.64  0.2  1.0
  O  O11  1  0.53  0.0  0.0  1.0
  O  O12  1  0.53  0.0  0.39  1.0
  O  O13  1  0.29  0.32  0.59  1.0
  O  O14  1  0.52  0.64  0.0  1.0
  O  O15  1  0.52  0.64  0.39  1.0

data_CaBe3O4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBe3O4
_chemical_formula_sum   'Ca2 Be6 O8'
_cell_volume   159.38
_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  0.64  0.59  1.0
  Ca  Ca1  1  0.29  0.32  0.2  1.0
  Be  Be2  1  -0.0  0.64  0.62  1.0
  Be  Be3  1  -0.0  0.64  0.77  1.0
  Be  Be4  1  0.0  0.0  0.0  1.0
  Be  Be5  1  0.0  0.0  0.39  1.0
  Be  Be6  1  0.29  0.32  0.02  1.0
  Be  Be7  1  0.29  0.32  0.17  1.0
  O  O8  1  -0.0  0.64  0.2  1.0
  O  O9  1  0.23  0.33  0.0  1.0
  O  O10  1  0.23  0.33  0.39  1.0
  O  O11  1  0.29  0.32  0.59  1.0
  O  O12  1  0.52  0.64  0.0  1.0
  O  O13  1  0.52  0.64  0.39  1.0
  O  O14  1  0.53  0.0  0.0  1.0
  O  O15  1  0.53  0.0  0.39  1.0

Ca Ca Be Be Be Be Be Be O O O O O O O O