data_TiV4CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   5.75
_cell_angle_alpha   104.86
_cell_angle_beta   104.86
_cell_angle_gamma   84.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV4CoO12
_chemical_formula_sum   'Ti1 V4 Co1 O12'
_cell_volume   250.13
_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  0.06  0.71  0.0  1.0
  V  V1  1  0.12  0.16  0.7  1.0
  V  V2  1  0.19  0.86  0.39  1.0
  V  V3  1  0.01  0.16  0.69  1.0
  V  V4  1  0.94  0.86  0.0  1.0
  Co  Co5  1  0.06  0.21  0.7  1.0
  O  O6  1  0.74  0.3  0.39  1.0
  O  O7  1  0.58  0.56  0.64  1.0
  O  O8  1  0.81  0.68  0.68  1.0
  O  O9  1  0.03  0.12  0.73  1.0
  O  O10  1  0.54  0.56  0.75  1.0
  O  O11  1  0.14  0.81  0.08  1.0
  O  O12  1  0.09  0.12  0.66  1.0
  O  O13  1  0.49  0.54  0.29  1.0
  O  O14  1  0.98  0.81  0.31  1.0
  O  O15  1  0.39  0.3  0.0  1.0
  O  O16  1  0.64  0.54  0.1  1.0
  O  O17  1  0.31  0.68  0.71  1.0

data_TiV4CoO12
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.75
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   84.4
_cell_angle_beta   75.14
_cell_angle_gamma   75.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV4CoO12
_chemical_formula_sum   'Ti1 V4 Co1 O12'
_cell_volume   250.13
_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  0.94  0.29  1.0
  V  V1  1  0.0  0.06  0.14  1.0
  V  V2  1  0.39  0.81  0.14  1.0
  V  V3  1  0.69  0.99  0.84  1.0
  V  V4  1  0.7  0.88  0.84  1.0
  Co  Co5  1  0.7  0.94  0.79  1.0
  O  O6  1  0.0  0.61  0.7  1.0
  O  O7  1  0.08  0.86  0.19  1.0
  O  O8  1  0.1  0.36  0.46  1.0
  O  O9  1  0.29  0.51  0.46  1.0
  O  O10  1  0.31  0.02  0.19  1.0
  O  O11  1  0.39  0.26  0.7  1.0
  O  O12  1  0.64  0.42  0.44  1.0
  O  O13  1  0.66  0.91  0.88  1.0
  O  O14  1  0.68  0.19  0.32  1.0
  O  O15  1  0.71  0.69  0.32  1.0
  O  O16  1  0.73  0.97  0.88  1.0
  O  O17  1  0.75  0.46  0.44  1.0

Ti V V V V Co O O O O O O O O O O O O
Ti V V V V Co O O O O O O O O O O O O 0 11 o o o 0 4 - o o 0 8 - o - 1 12 o o o 1 5 o o o 1 6 - o o 1 15 o o + 2 11 o o o 2 14 - o o 3 9 o o o 3 5 o o o 3 6 - o o 4 11 + o o 4 8 o o - 5 12 o o o 5 6 - o o 5 15 o o + 6 16 o o o 6 15 o o o 6 13 o o o 6 10 o o o 6 7 o o o 6 12 + o o 6 9 + o o 6 8 o o o 7 10 o o o 7 8 o o o 7 13 o o o 10 16 o o + 10 17 o o o 12 15 o o + 13 15 o o o 13 16 o o o 15 16 o o o 