data_CaV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.34
_cell_length_b   4.81
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2
_chemical_formula_sum   'Ca4 V8'
_cell_volume   250.66
_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
  Ca  Ca0  1  0.79  0.2  0.45  1.0
  Ca  Ca1  1  0.38  0.61  0.34  1.0
  Ca  Ca2  1  0.96  0.2  0.89  1.0
  Ca  Ca3  1  0.54  0.61  0.78  1.0
  V  V4  1  0.5  0.2  0.56  1.0
  V  V5  1  0.0  0.61  0.67  1.0
  V  V6  1  0.33  0.2  0.55  1.0
  V  V7  1  0.83  0.61  0.67  1.0
  V  V8  1  0.73  0.2  0.88  1.0
  V  V9  1  0.77  0.61  0.77  1.0
  V  V10  1  0.56  0.2  0.46  1.0
  V  V11  1  0.6  0.61  0.35  1.0

data_CaV2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.81
_cell_length_b   6.34
_cell_length_c   8.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaV2
_chemical_formula_sum   'Ca4 V8'
_cell_volume   250.66
_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
  Ca  Ca0  2  0.3  0.12  0.84  1.0
  Ca  Ca1  2  0.3  0.29  0.28  1.0
  V  V2  2  0.3  0.06  0.27  1.0
  V  V3  2  0.3  0.67  0.94  1.0
  V  V4  2  0.3  0.83  0.95  1.0
  V  V5  2  0.3  0.9  0.85  1.0

Ca Ca Ca Ca V V V V V V V V