data_Ti2FeCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   4.02
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeCo
_chemical_formula_sum   'Ti2 Fe1 Co1'
_cell_volume   51.36
_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  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.01  0.11  1.0
  Fe  Fe1  1  0.52  0.0  0.11  1.0
  Co  Co0  1  0.52  0.01  0.0  1.0

data_Ti2FeCo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.02
_cell_length_b   3.03
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ti2FeCo
_chemical_formula_sum   'Ti2 Fe1 Co1'
_cell_volume   51.36
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  'x, -y, z'
  4  '-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  0.0  1.0
  Ti  Ti1  1  0.01  0.5  0.11  1.0
  Fe  Fe2  1  0.0  0.0  0.11  1.0
  Co  Co3  1  0.01  0.0  0.0  1.0

Ti Ti Fe Co
Ti Ti Fe Co 0 1 o o o 2 3 o o o 