data_Ti2BeFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   4.05
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeFe
_chemical_formula_sum   'Ti2 Be1 Fe1'
_cell_volume   50.33
_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  0.49  0.02  0.0  1.0
  Ti  Ti3  1  0.49  0.0  0.08  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.02  0.08  1.0

data_Ti2BeFe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.05
_cell_length_b   2.99
_cell_length_c   4.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2BeFe
_chemical_formula_sum   'Ti2 Be1 Fe1'
_cell_volume   50.33
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.5  0.08  1.0
  Ti  Ti1  1  0.02  0.5  -0.0  1.0
  Be  Be2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.02  0.0  0.08  1.0

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