data_TiBeFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58
_cell_length_b   2.58
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeFe2
_chemical_formula_sum   'Ti1 Be1 Fe2'
_cell_volume   46.22
_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  0.53  1.0
  Be  Be0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.66  0.0  0.5  1.0
  Fe  Fe2  1  0.66  0.0  0.56  1.0

data_TiBeFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   2.58
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBeFe2
_chemical_formula_sum   'Ti1 Be1 Fe2'
_cell_volume   46.22
_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  0.53  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.66  0.0  0.5  1.0
  Fe  Fe3  1  0.66  0.0  0.56  1.0

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