data_CaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   58.15
_cell_angle_beta   58.15
_cell_angle_gamma   58.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2O4
_chemical_formula_sum   'Ca2 V4 O8'
_cell_volume   176.25
_cell_formula_units_Z   2
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  0.0  0.0  0.06  1.0
  Ca  Ca1  1  0.0  0.0  0.93  1.0
  V  V2  1  0.41  0.08  0.28  1.0
  V  V3  1  0.0  0.84  0.28  1.0
  V  V4  1  0.59  0.08  0.28  1.0
  V  V5  1  0.0  0.0  0.91  1.0
  O  O6  1  0.0  0.0  0.92  1.0
  O  O7  1  0.0  0.0  0.68  1.0
  O  O8  1  0.48  0.88  0.41  1.0
  O  O9  1  0.0  0.25  0.41  1.0
  O  O10  1  0.52  0.88  0.41  1.0
  O  O11  1  0.62  0.2  0.53  1.0
  O  O12  1  0.0  0.6  0.53  1.0
  O  O13  1  0.38  0.2  0.53  1.0

data_CaV2O4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.21
_cell_length_b   6.21
_cell_length_c   6.38
_cell_angle_alpha   60.92
_cell_angle_beta   60.92
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaV2O4
_chemical_formula_sum   'Ca2 V4 O8'
_cell_volume   176.25
_cell_formula_units_Z   2
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  0.0  0.07  0.93  1.0
  Ca  Ca1  1  0.0  0.94  0.06  1.0
  V  V2  1  0.0  0.09  0.91  1.0
  V  V3  1  0.16  0.72  0.12  1.0
  V  V4  1  0.92  0.72  0.77  1.0
  V  V5  1  0.92  0.72  0.95  1.0
  O  O6  1  0.0  0.08  0.92  1.0
  O  O7  1  0.0  0.32  0.68  1.0
  O  O8  1  0.12  0.59  0.77  1.0
  O  O9  1  0.12  0.59  0.81  1.0
  O  O10  1  0.4  0.47  0.13  1.0
  O  O11  1  0.75  0.59  0.66  1.0
  O  O12  1  0.8  0.47  0.34  1.0
  O  O13  1  0.8  0.47  0.11  1.0

Ca Ca V V V V O O O O O O O O