data_TiCo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   21.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCo3O8
_chemical_formula_sum   'Ti1 Co3 O8'
_cell_volume   619.42
_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  0.67  0.33  0.5  1.0
  Co  Co1  1  0.67  0.83  0.5  1.0
  Co  Co2  1  0.17  0.83  0.5  1.0
  Co  Co3  1  0.17  0.33  0.5  1.0
  O  O4  1  0.84  0.68  0.54  1.0
  O  O5  1  0.84  0.16  0.54  1.0
  O  O6  1  0.32  0.16  0.54  1.0
  O  O7  1  0.01  0.51  0.46  1.0
  O  O8  1  0.49  0.51  0.46  1.0
  O  O9  1  0.49  0.99  0.46  1.0
  O  O10  1  0.33  0.67  0.54  1.0
  O  O11  1  0.0  0.0  0.46  1.0

Ti Co Co Co O O O O O O O O 0 9 o - o 0 6 o o o 0 8 o o o 0 4 o o o 0 5 o o o 0 7 + o o 1 8 o o o 1 10 o o o 1 9 o o o 1 4 o o o 1 11 + + o 1 5 o + o 2 4 - o o 2 11 o + o 2 6 o + o 2 7 o o o 2 10 o o o 2 9 o o o 3 11 o o o 3 5 - o o 3 7 o o o 3 10 o o o 3 6 o o o 3 8 o o o 
data_TiCo3O8
_symmetry_space_group_name_H-M   P-3m1
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   21.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   164
_chemical_formula_structural   TiCo3O8
_chemical_formula_sum   'Ti1 Co3 O8'
_cell_volume   619.42
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -z'
  7  'y, x, -z'
  8  '-y, -x, z'
  9  'x-y, -y, -z'
  10  '-x+y, y, z'
  11  '-x, -x+y, -z'
  12  'x, 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  0.5  1.0
  Co  Co1  3  0.0  0.5  0.5  1.0
  O  O2  6  0.17  0.35  0.54  1.0
  O  O3  2  0.33  0.67  0.46  1.0
