data_[Ca8V16P16O64]
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
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.0987]
_cell_length_b [5.0107]
_cell_length_c [17.4941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaV2(PO4)2]
_chemical_formula_sum '[Ca8 V16 P16 O64]'
_cell_volume [1336.6567]
_cell_formula_units_Z [8]
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  8  0.1564  0.3377  0.6499  1
  V  V1  8  0.0957  0.2705  0.9619  1
  V  V2  4  0.0000  0.3052  0.7500  1
  V  V3  4  0.2500  0.2500  0.5000  1
  P  P4  8  0.0125  0.2182  0.1135  1
  P  P5  8  0.2206  0.2752  0.8675  1
  O  O6  8  0.0241  0.0860  0.6385  1
  O  O7  8  0.0460  0.3996  0.1924  1
  O  O8  8  0.0698  0.2831  0.0681  1
  O  O9  8  0.0872  0.2642  0.4504  1
  O  O10  8  0.1259  0.2599  0.8567  1
  O  O11  8  0.2211  0.5892  0.5549  1
  O  O12  8  0.2273  0.1742  0.7881  1
  O  O13  8  0.2428  0.0622  0.6072  1
]