data_TiV2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74
_cell_length_b   8.74
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV2O7
_chemical_formula_sum   'Ti4 V8 O28'
_cell_volume   667.05
_cell_formula_units_Z   4
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  0.37  0.37  0.37  1.0
  Ti  Ti1  1  0.37  0.0  0.0  1.0
  Ti  Ti2  1  0.0  0.37  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.37  1.0
  V  V4  1  0.4  0.34  0.71  1.0
  V  V5  1  0.4  0.03  0.34  1.0
  V  V6  1  0.71  0.71  0.71  1.0
  V  V7  1  0.71  0.4  0.34  1.0
  V  V8  1  0.03  0.03  0.03  1.0
  V  V9  1  0.03  0.34  0.4  1.0
  V  V10  1  0.34  0.4  0.03  1.0
  V  V11  1  0.34  0.71  0.4  1.0
  O  O12  1  0.37  0.37  0.0  1.0
  O  O13  1  0.37  0.0  0.37  1.0
  O  O14  1  0.92  0.7  0.94  1.0
  O  O15  1  0.92  0.67  0.57  1.0
  O  O16  1  0.17  0.55  0.7  1.0
  O  O17  1  0.17  0.82  0.07  1.0
  O  O18  1  0.07  0.17  0.82  1.0
  O  O19  1  0.07  0.94  0.19  1.0
  O  O20  1  0.04  0.8  0.82  1.0
  O  O21  1  0.04  0.57  0.19  1.0
  O  O22  1  0.94  0.92  0.7  1.0
  O  O23  1  0.94  0.19  0.07  1.0
  O  O24  1  0.19  0.04  0.57  1.0
  O  O25  1  0.19  0.07  0.94  1.0
  O  O26  1  0.0  0.0  0.0  1.0
  O  O27  1  0.0  0.37  0.37  1.0
  O  O28  1  0.55  0.7  0.17  1.0
  O  O29  1  0.55  0.67  0.8  1.0
  O  O30  1  0.8  0.55  0.67  1.0
  O  O31  1  0.8  0.82  0.04  1.0
  O  O32  1  0.7  0.17  0.55  1.0
  O  O33  1  0.7  0.94  0.92  1.0
  O  O34  1  0.67  0.8  0.55  1.0
  O  O35  1  0.67  0.57  0.92  1.0
  O  O36  1  0.57  0.92  0.67  1.0
  O  O37  1  0.57  0.19  0.04  1.0
  O  O38  1  0.82  0.07  0.17  1.0
  O  O39  1  0.82  0.04  0.8  1.0

data_TiV2O7
_symmetry_space_group_name_H-M   R3
_cell_length_a   12.36
_cell_length_b   12.36
_cell_length_c   15.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TiV2O7
_chemical_formula_sum   'Ti12 V24 O84'
_cell_volume   2001.14
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
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  9  0.21  0.42  0.79  1.0
  Ti  Ti1  3  0.0  0.0  0.37  1.0
  V  V2  9  0.08  0.23  0.26  1.0
  V  V3  9  0.19  0.75  0.15  1.0
  V  V4  3  0.0  0.0  0.03  1.0
  V  V5  3  0.0  0.0  0.71  1.0
  O  O6  9  0.01  0.88  0.07  1.0
  O  O7  9  0.03  0.44  0.14  1.0
  O  O8  9  0.05  0.2  0.02  1.0
  O  O9  9  0.07  0.91  0.85  1.0
  O  O10  9  0.09  0.54  0.91  1.0
  O  O11  9  0.1  0.75  0.93  1.0
  O  O12  9  0.13  0.01  0.67  1.0
  O  O13  9  0.15  0.07  0.88  1.0
  O  O14  9  0.18  0.72  0.39  1.0
  O  O15  3  0.0  0.0  0.0  1.0

Ti Ti Ti Ti V V V V V V V V O O O O O O O O O O O O O O O O O O O O O O O O O O O O