data_TiGa2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   4.89
_cell_angle_alpha   103.05
_cell_angle_beta   103.05
_cell_angle_gamma   39.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Co
_chemical_formula_sum   'Ti1 Ga2 Co1'
_cell_volume   58.66
_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  0.0  1.0
  Ga  Ga1  1  0.04  0.0  0.35  1.0
  Ga  Ga2  1  0.13  0.0  0.39  1.0
  Co  Co0  1  0.58  0.0  0.37  1.0

data_TiGa2Co
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.43
_cell_length_c   4.89
_cell_angle_alpha   103.05
_cell_angle_beta   90.0
_cell_angle_gamma   109.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGa2Co
_chemical_formula_sum   'Ti1 Ga2 Co1'
_cell_volume   58.66
_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  0.0  1.0
  Ga  Ga1  1  0.0  0.87  0.61  1.0
  Ga  Ga2  1  0.0  0.96  0.65  1.0
  Co  Co3  1  0.0  0.42  0.63  1.0

Ti Ga Ga Co
Ti Ga Ga Co 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 1 3 - o o 2 3 o o o 2 3 - o o 