data_[Ca1V8O8F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  V  1.6300  1.3500  0.7775
  O  3.4400  0.6000  1.2600
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.9526]
_cell_length_b [5.7504]
_cell_length_c [10.7648]
_cell_angle_alpha [95.5649]
_cell_angle_beta [91.8050]
_cell_angle_gamma [94.0053]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaV8(OF)8]
_chemical_formula_sum '[Ca1 V8 O8 F8]'
_cell_volume [304.1592]
_cell_formula_units_Z [1]
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  0.9970  0.3454  0.1094  1
  V  V1  1  0.0035  0.7870  0.2576  1
  V  V2  1  0.0595  0.9232  0.9662  1
  V  V3  1  0.4902  0.7462  0.7285  1
  V  V4  1  0.4909  0.0126  0.5075  1
  V  V5  1  0.5101  0.4863  0.9859  1
  V  V6  1  0.5174  0.2693  0.2782  1
  V  V7  1  0.9877  0.2601  0.7550  1
  V  V8  1  0.9932  0.5145  0.5029  1
  O  O9  1  0.1580  0.7089  0.0929  1
  O  O10  1  0.2862  0.0094  0.3337  1
  O  O11  1  0.2908  0.7318  0.5602  1
  O  O12  1  0.3001  0.4936  0.8094  1
  O  O13  1  0.6708  0.5328  0.1925  1
  O  O14  1  0.6911  0.2933  0.4408  1
  O  O15  1  0.6962  0.0230  0.6673  1
  O  O16  1  0.8443  0.2548  0.9171  1
  F  F17  1  0.1754  0.4856  0.3248  1
  F  F18  1  0.1805  0.2425  0.5767  1
  F  F19  1  0.2180  0.9815  0.7978  1
  F  F20  1  0.3713  0.1704  0.0680  1
  F  F21  1  0.6891  0.7717  0.9070  1
  F  F22  1  0.7903  0.0498  0.2016  1
  F  F23  1  0.8008  0.7860  0.4268  1
  F  F24  1  0.8016  0.5369  0.6733  1
]