data_NaVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.8
_cell_length_b   7.8
_cell_length_c   6.24
_cell_angle_alpha   113.39
_cell_angle_beta   113.39
_cell_angle_gamma   73.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaVO3
_chemical_formula_sum   'Na4 V4 O12'
_cell_volume   316.3
_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
  Na  Na0  1  0.95  0.06  0.07  1.0
  Na  Na1  1  0.95  0.95  0.07  1.0
  Na  Na2  1  0.49  0.94  0.36  1.0
  Na  Na3  1  0.49  0.05  0.36  1.0
  V  V4  1  0.88  0.79  0.5  1.0
  V  V5  1  0.34  0.21  0.21  1.0
  V  V6  1  0.1  0.79  0.21  1.0
  V  V7  1  0.55  0.21  0.92  1.0
  O  O8  1  0.6  0.97  0.12  1.0
  O  O9  1  0.14  0.03  0.41  1.0
  O  O10  1  0.72  0.64  0.81  1.0
  O  O11  1  0.44  0.0  0.67  1.0
  O  O12  1  0.17  0.36  0.52  1.0
  O  O13  1  0.9  1.0  0.38  1.0
  O  O14  1  0.54  0.0  0.04  1.0
  O  O15  1  0.26  0.64  0.91  1.0
  O  O16  1  0.99  1.0  0.75  1.0
  O  O17  1  0.72  0.36  0.62  1.0
  O  O18  1  0.29  0.97  0.02  1.0
  O  O19  1  0.84  0.03  0.3  1.0

data_NaVO3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.24
_cell_length_b   7.8
_cell_length_c   7.8
_cell_angle_alpha   73.29
_cell_angle_beta   66.61
_cell_angle_gamma   66.61
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NaVO3
_chemical_formula_sum   'Na4 V4 O12'
_cell_volume   316.3
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Na  Na0  2  0.14  0.23  0.06  1.0
  Na  Na1  2  0.14  0.23  0.95  1.0
  V  V2  2  0.0  0.38  0.79  1.0
  V  V3  2  0.29  0.84  0.21  1.0
  O  O4  2  0.09  0.88  0.97  1.0
  O  O5  2  0.17  0.82  0.0  1.0
  O  O6  2  0.2  0.57  0.97  1.0
  O  O7  2  0.31  0.55  0.64  1.0
  O  O8  2  0.41  1.0  0.64  1.0
  O  O9  2  0.46  0.27  1.0  1.0

Na Na Na Na V V V V O O O O O O O O O O O O
Na Na Na Na V V V V O O O O O O O O O O O O 0 1 o - o 0 9 + o o 0 16 o - - 1 6 + o o 1 9 + + o 1 16 o o - 2 3 o + o 2 11 o + o 2 18 o o o 3 5 o o o 3 11 o o o 3 18 o - o 4 13 o o o 4 16 o o o 5 18 o - o 5 12 o o o 6 9 o + o 6 15 o o - 7 11 o o o 7 14 o o + 8 14 o + o 8 18 o o o 9 13 - - o 9 19 - o o 9 11 o o o 9 12 o o o 10 17 o o o 11 14 o o + 12 15 o o o 13 19 o + o 13 16 o o o 14 18 o - o 15 18 o o + 16 18 + o + 