data_TiBeNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.9
_cell_length_b   4.49
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   95.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeNb2
_chemical_formula_sum   'Ti1 Be1 Nb2'
_cell_volume   63.19
_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  Ti3  1  0.92  0.25  0.28  1.0
  Be  Be0  1  0.67  0.0  0.79  1.0
  Nb  Nb1  1  0.36  0.25  0.65  1.0
  Nb  Nb2  1  0.14  0.0  0.41  1.0

data_TiBeNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.49
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   95.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeNb2
_chemical_formula_sum   'Ti1 Be1 Nb2'
_cell_volume   63.19
_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  0.92  0.25  0.28  1.0
  Be  Be1  1  0.67  0.0  0.79  1.0
  Nb  Nb2  1  0.14  0.0  0.41  1.0
  Nb  Nb3  1  0.36  0.25  0.65  1.0

Ti Be Nb Nb
Ti Be Nb Nb 0 3 + o o 1 2 o o o 2 3 o o o 