data_Ti2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   4.25
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Be
_chemical_formula_sum   'Ti8 Be4'
_cell_volume   170.9
_cell_formula_units_Z   4
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
  Ti  Ti4  1  0.78  0.06  0.29  1.0
  Ti  Ti5  1  0.95  0.19  0.19  1.0
  Ti  Ti6  1  0.2  0.06  0.62  1.0
  Ti  Ti7  1  0.37  0.19  0.52  1.0
  Ti  Ti8  1  0.5  0.06  0.27  1.0
  Ti  Ti9  1  0.23  0.19  0.37  1.0
  Ti  Ti10  1  0.93  0.06  0.44  1.0
  Ti  Ti11  1  0.65  0.19  0.54  1.0
  Be  Be0  1  0.02  0.06  0.94  1.0
  Be  Be1  1  0.55  0.19  0.04  1.0
  Be  Be2  1  0.6  0.06  0.76  1.0
  Be  Be3  1  0.13  0.19  0.86  1.0

data_Ti2Be
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.25
_cell_length_b   5.15
_cell_length_c   7.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ti2Be
_chemical_formula_sum   'Ti8 Be4'
_cell_volume   170.9
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ti  Ti0  2  0.44  0.2  0.38  1.0
  Ti  Ti1  2  0.44  0.35  0.54  1.0
  Ti  Ti2  2  0.44  0.63  0.71  1.0
  Ti  Ti3  2  0.44  0.93  0.37  1.0
  Be  Be4  2  0.44  0.02  0.86  1.0
  Be  Be5  2  0.44  0.45  0.04  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Be Be Be Be