data_KVP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37
_cell_length_b   16.56
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KVP3
_chemical_formula_sum   'K4 V4 P12'
_cell_volume   519.35
_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
  K  K0  1  0.34  0.41  0.8  1.0
  K  K1  1  0.02  0.15  0.39  1.0
  K  K2  1  0.02  0.13  0.8  1.0
  K  K3  1  0.34  0.43  0.39  1.0
  V  V16  1  0.37  0.73  0.8  1.0
  V  V17  1  0.99  0.83  0.39  1.0
  V  V18  1  0.99  0.45  0.8  1.0
  V  V19  1  0.37  0.11  0.39  1.0
  P  P4  1  0.18  0.55  0.8  1.0
  P  P5  1  0.18  0.01  0.39  1.0
  P  P6  1  0.18  0.27  0.8  1.0
  P  P7  1  0.18  0.29  0.39  1.0
  P  P8  1  0.63  0.01  0.8  1.0
  P  P9  1  0.74  0.54  0.39  1.0
  P  P10  1  0.74  0.73  0.8  1.0
  P  P11  1  0.63  0.82  0.39  1.0
  P  P12  1  0.5  0.42  0.0  1.0
  P  P13  1  0.87  0.14  0.59  1.0
  P  P14  1  0.87  0.14  0.0  1.0
  P  P15  1  0.5  0.42  0.59  1.0

data_KVP3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.37
_cell_length_b   7.18
_cell_length_c   16.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KVP3
_chemical_formula_sum   'K4 V4 P12'
_cell_volume   519.35
_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
  K  K0  1  0.66  0.2  0.59  1.0
  K  K1  1  0.66  0.61  0.57  1.0
  K  K2  1  0.98  0.2  0.87  1.0
  K  K3  1  0.98  0.61  0.85  1.0
  V  V4  1  0.01  0.2  0.55  1.0
  V  V5  1  0.01  0.61  0.17  1.0
  V  V6  1  0.63  0.2  0.27  1.0
  V  V7  1  0.63  0.61  0.89  1.0
  P  P8  1  0.13  0.0  0.86  1.0
  P  P9  1  0.13  0.41  0.86  1.0
  P  P10  1  0.26  0.2  0.27  1.0
  P  P11  1  0.26  0.61  0.46  1.0
  P  P12  1  0.37  0.2  0.99  1.0
  P  P13  1  0.37  0.61  0.18  1.0
  P  P14  1  0.5  0.0  0.58  1.0
  P  P15  1  0.5  0.41  0.58  1.0
  P  P16  1  0.82  0.2  0.45  1.0
  P  P17  1  0.82  0.61  0.71  1.0
  P  P18  1  0.82  0.2  0.73  1.0
  P  P19  1  0.82  0.61  0.99  1.0

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