data_Ti2AlCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95
_cell_length_b   2.95
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2AlCo
_chemical_formula_sum   'Ti2 Al1 Co1'
_cell_volume   59.24
_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  0.57  1.0
  Ti  Ti3  1  0.47  0.47  0.7  1.0
  Al  Al0  1  0.0  0.0  0.68  1.0
  Co  Co1  1  0.47  0.47  0.08  1.0

data_Ti2AlCo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.17
_cell_length_b   4.17
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2AlCo
_chemical_formula_sum   'Ti4 Al2 Co2'
_cell_volume   118.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.57  1.0
  Ti  Ti1  2  0.47  0.0  0.7  1.0
  Al  Al2  2  0.0  0.0  0.68  1.0
  Co  Co3  2  0.47  0.0  0.08  1.0

Ti Ti Al Co
Ti Ti Al Co 0 2 o o o 0 1 o o o 0 1 o - o 0 1 - o o 0 1 - - o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o o + 2 3 o o + 3 3 + o o 3 3 o + o 