data_TiBeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   149.09
_cell_angle_beta   139.73
_cell_angle_gamma   51.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeSi
_chemical_formula_sum   'Ti1 Be1 Si1'
_cell_volume   38.53
_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  0.0  0.94  1.0
  Be  Be0  1  0.0  0.0  0.21  1.0
  Si  Si1  1  0.0  0.0  0.64  1.0

data_TiBeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.6
_cell_length_b   3.36
_cell_length_c   4.89
_cell_angle_alpha   110.14
_cell_angle_beta   105.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeSi
_chemical_formula_sum   'Ti1 Be1 Si1'
_cell_volume   38.53
_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  0.06  0.06  0.06  1.0
  Be  Be1  1  0.79  0.79  0.79  1.0
  Si  Si2  1  0.36  0.36  0.36  1.0

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