data_TiBe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   4.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2
_chemical_formula_sum   'Ti3 Be6'
_cell_volume   106.86
_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
  Ti  Ti6  1  0.0  0.17  0.04  1.0
  Ti  Ti7  1  0.75  0.59  0.04  1.0
  Ti  Ti8  1  0.0  0.0  0.0  1.0
  Be  Be0  1  0.16  0.0  0.04  1.0
  Be  Be1  1  0.42  0.0  0.04  1.0
  Be  Be2  1  0.17  0.75  0.04  1.0
  Be  Be3  1  0.63  0.0  0.0  1.0
  Be  Be4  1  0.68  0.28  0.0  1.0
  Be  Be5  1  0.43  0.48  0.0  1.0

data_TiBe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.09
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2
_chemical_formula_sum   'Ti3 Be6'
_cell_volume   106.86
_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
  Ti  Ti0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.04  0.0  0.17  1.0
  Ti  Ti2  1  0.04  0.75  0.59  1.0
  Be  Be3  1  -0.0  0.43  0.48  1.0
  Be  Be4  1  -0.0  0.68  0.28  1.0
  Be  Be5  1  0.0  0.63  0.0  1.0
  Be  Be6  1  0.04  0.16  0.0  1.0
  Be  Be7  1  0.04  0.17  0.75  1.0
  Be  Be8  1  0.04  0.42  0.0  1.0

Ti Ti Ti Be Be Be Be Be Be
Ti Ti Ti Be Be Be Be Be Be 0 2 o o o 1 8 o o o 1 7 o o o 2 3 o o o 3 4 o o o 3 5 o - o 4 5 o - o 4 6 o o o 4 7 o o o 6 7 o o o 