data_TiCo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   5.95
_cell_angle_alpha   104.64
_cell_angle_beta   104.64
_cell_angle_gamma   31.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo5
_chemical_formula_sum   'Ti1 Co5'
_cell_volume   68.44
_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  Ti5  1  0.17  0.0  0.41  1.0
  Co  Co0  1  0.18  0.0  0.02  1.0
  Co  Co1  1  0.18  0.0  0.62  1.0
  Co  Co2  1  0.63  0.0  0.97  1.0
  Co  Co3  1  0.54  0.0  0.46  1.0
  Co  Co4  1  0.12  0.0  0.79  1.0

data_TiCo5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   4.79
_cell_length_c   5.95
_cell_angle_alpha   104.64
_cell_angle_beta   90.0
_cell_angle_gamma   105.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo5
_chemical_formula_sum   'Ti1 Co5'
_cell_volume   68.44
_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  0.83  0.59  1.0
  Co  Co1  1  0.0  0.37  0.03  1.0
  Co  Co2  1  0.0  0.46  0.54  1.0
  Co  Co3  1  0.0  0.82  0.98  1.0
  Co  Co4  1  0.0  0.82  0.38  1.0
  Co  Co5  1  0.0  0.88  0.21  1.0

Ti Co Co Co Co Co