data_TaTi2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.17
_cell_length_b   5.17
_cell_length_c   5.17
_cell_angle_alpha   137.74
_cell_angle_beta   137.74
_cell_angle_gamma   61.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Co
_chemical_formula_sum   'Ta1 Ti2 Co1'
_cell_volume   61.92
_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
  Ta  Ta1  1  0.0  0.86  0.23  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.86  0.0  0.23  1.0
  Co  Co0  1  0.0  0.0  0.45  1.0

data_TaTi2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   3.73
_cell_length_c   5.17
_cell_angle_alpha   111.13
_cell_angle_beta   111.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTi2Co
_chemical_formula_sum   'Ta1 Ti2 Co1'
_cell_volume   61.92
_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
  Ta  Ta0  1  0.36  0.23  0.36  1.0
  Ti  Ti1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.23  0.36  0.36  1.0
  Co  Co3  1  0.45  0.45  0.45  1.0

Ta Ti Ti Co