data_TiBeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   3.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeSi
_chemical_formula_sum   'Ti1 Be1 Si1'
_cell_volume   38.07
_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  Ti2  1  0.0  0.12  0.63  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Si  Si1  1  0.84  0.06  0.0  1.0

data_TiBeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.25
_cell_length_b   3.68
_cell_length_c   3.68
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeSi
_chemical_formula_sum   'Ti1 Be1 Si1'
_cell_volume   38.07
_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  0.63  -0.0  0.12  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.84  0.06  1.0

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