data_TiCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   5.88
_cell_angle_alpha   102.77
_cell_angle_beta   102.77
_cell_angle_gamma   33.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2
_chemical_formula_sum   'Ti2 Co4'
_cell_volume   75.19
_cell_formula_units_Z   2
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  Ti4  1  0.45  0.0  0.3  1.0
  Ti  Ti5  1  0.54  0.0  0.46  1.0
  Co  Co0  1  0.09  0.0  0.1  1.0
  Co  Co1  1  0.27  0.0  0.5  1.0
  Co  Co2  1  0.82  0.0  0.01  1.0
  Co  Co3  1  0.16  0.0  0.85  1.0

data_TiCo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.82
_cell_length_b   4.87
_cell_length_c   5.88
_cell_angle_alpha   102.77
_cell_angle_beta   90.0
_cell_angle_gamma   106.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo2
_chemical_formula_sum   'Ti2 Co4'
_cell_volume   75.19
_cell_formula_units_Z   2
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  0.46  0.54  1.0
  Ti  Ti1  1  0.0  0.55  0.7  1.0
  Co  Co2  1  0.0  0.18  0.99  1.0
  Co  Co3  1  0.0  0.73  0.5  1.0
  Co  Co4  1  0.0  0.84  0.15  1.0
  Co  Co5  1  0.0  0.91  0.9  1.0

Ti Ti Co Co Co Co
Ti Ti Co Co Co Co 0 1 o o o 0 3 o o o 1 3 o o o 2 4 - o o 2 5 o o - 