data_TiBe2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.52
_cell_length_b   3.19
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   92.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Fe
_chemical_formula_sum   'Ti1 Be2 Fe1'
_cell_volume   42.87
_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  0.0  0.0  0.0  1.0
  Be  Be0  1  0.2  0.59  0.59  1.0
  Be  Be1  1  0.1  0.59  0.75  1.0
  Fe  Fe2  1  0.89  0.0  0.67  1.0

data_TiBe2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.52
_cell_length_b   3.19
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   92.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBe2Fe
_chemical_formula_sum   'Ti1 Be2 Fe1'
_cell_volume   42.87
_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  0.0  0.0  0.0  1.0
  Be  Be1  1  0.1  0.59  0.75  1.0
  Be  Be2  1  0.2  0.59  0.59  1.0
  Fe  Fe3  1  0.89  0.0  0.67  1.0

Ti Be Be Fe
Ti Be Be Fe 0 3 - o - 0 2 o - - 1 2 o o o 1 3 - + o 2 3 - + o 