data_Ti2Be
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   2.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Be
_chemical_formula_sum   'Ti2 Be1'
_cell_volume   44.04
_cell_formula_units_Z   1
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  Ti1  1  0.0  0.41  0.12  1.0
  Ti  Ti2  1  0.09  0.2  0.8  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0

data_Ti2Be
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   4.17
_cell_length_c   4.17
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2Be
_chemical_formula_sum   'Ti2 Be1'
_cell_volume   44.04
_cell_formula_units_Z   1
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  0.12  0.0  0.41  1.0
  Ti  Ti1  1  0.8  0.09  0.2  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0

Ti Ti Be
Ti Ti Be 0 1 o o - 1 2 o o + 