data_ZrV3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.6
_cell_length_b   8.52
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrV3
_chemical_formula_sum   'Zr4 V12'
_cell_volume   257.69
_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
  Zr  Zr12  1  0.49  0.39  0.5  1.0
  Zr  Zr13  1  0.92  0.13  0.8  1.0
  Zr  Zr14  1  0.69  0.39  0.59  1.0
  Zr  Zr15  1  0.11  0.13  0.9  1.0
  V  V0  1  0.22  0.13  0.58  1.0
  V  V1  1  0.59  0.26  0.99  1.0
  V  V2  1  0.59  0.53  0.99  1.0
  V  V3  1  0.21  0.99  0.69  1.0
  V  V4  1  0.21  0.27  0.69  1.0
  V  V5  1  0.18  0.39  0.89  1.0
  V  V6  1  0.42  0.13  0.51  1.0
  V  V7  1  0.39  0.26  0.71  1.0
  V  V8  1  0.39  0.53  0.71  1.0
  V  V9  1  0.01  0.99  0.41  1.0
  V  V10  1  0.01  0.27  0.41  1.0
  V  V11  1  0.38  0.39  0.81  1.0

data_ZrV3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.4
_cell_length_b   5.6
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   ZrV3
_chemical_formula_sum   'Zr4 V12'
_cell_volume   257.69
_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
  Zr  Zr0  2  0.3  0.19  0.13  1.0
  Zr  Zr1  2  0.4  0.39  0.13  1.0
  V  V2  2  0.21  0.71  0.01  1.0
  V  V3  2  0.21  0.71  0.73  1.0
  V  V4  2  0.31  0.12  0.87  1.0
  V  V5  2  0.39  0.92  0.87  1.0
  V  V6  2  0.49  0.91  0.01  1.0
  V  V7  2  0.49  0.91  0.73  1.0

Zr Zr Zr Zr V V V V V V V V V V V V
Zr Zr Zr Zr V V V V V V V V V V V V 0 2 o o o 1 3 + o o 4 7 o - o 4 8 o o o 4 10 o o o 4 13 o - o 4 14 o o o 5 15 o o o 5 11 o o o 6 15 o o o 6 12 o o o 7 13 o o o 8 11 o o o 8 14 o o o 9 15 o o o 11 15 o o o 12 15 o o o 