data_TiBe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   4.83
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe3
_chemical_formula_sum   'Ti2 Be6'
_cell_volume   83.68
_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
  Ti  Ti6  1  0.77  0.0  0.96  1.0
  Ti  Ti7  1  0.0  0.41  0.95  1.0
  Be  Be0  1  0.0  0.0  0.1  1.0
  Be  Be1  1  0.77  0.41  0.8  1.0
  Be  Be2  1  0.77  0.69  0.61  1.0
  Be  Be3  1  0.77  0.13  0.61  1.0
  Be  Be4  1  0.0  0.28  0.29  1.0
  Be  Be5  1  0.0  0.55  0.29  1.0

data_TiBe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   4.83
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe3
_chemical_formula_sum   'Ti2 Be6'
_cell_volume   83.68
_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
  Ti  Ti0  1  0.0  0.41  0.95  1.0
  Ti  Ti1  1  0.77  0.0  0.96  1.0
  Be  Be2  1  0.0  0.0  0.1  1.0
  Be  Be3  1  0.0  0.28  0.29  1.0
  Be  Be4  1  0.0  0.55  0.29  1.0
  Be  Be5  1  0.77  0.13  0.61  1.0
  Be  Be6  1  0.77  0.41  0.8  1.0
  Be  Be7  1  0.77  0.69  0.61  1.0

Ti Ti Be Be Be Be Be Be