data_TiBeFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   3.83
_cell_angle_alpha   112.05
_cell_angle_beta   112.05
_cell_angle_gamma   37.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeFe2
_chemical_formula_sum   'Ti1 Be1 Fe2'
_cell_volume   45.6
_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  0.61  0.0  0.72  1.0
  Be  Be0  1  0.13  0.0  0.73  1.0
  Fe  Fe1  1  0.28  0.0  0.46  1.0
  Fe  Fe2  1  0.13  0.0  0.88  1.0

data_TiBeFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   3.83
_cell_length_c   4.63
_cell_angle_alpha   112.05
_cell_angle_beta   108.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeFe2
_chemical_formula_sum   'Ti1 Be1 Fe2'
_cell_volume   45.6
_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  0.72  0.61  1.0
  Be  Be1  1  0.0  0.73  0.13  1.0
  Fe  Fe2  1  0.0  0.46  0.28  1.0
  Fe  Fe3  1  0.0  0.88  0.13  1.0

Ti Be Fe Fe