data_[Ca6V4O16]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.2040]
_cell_length_b [5.6070]
_cell_length_c [6.8053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6117]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3V2O8]
_chemical_formula_sum '[Ca6 V4 O16]'
_cell_volume [356.7596]
_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  4  0.1682  0.0000  0.5795  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  V  V2  4  0.1108  0.5000  0.7963  1.0
  O  O3  8  0.0098  0.2387  0.7112  1.0
  O  O4  4  0.1835  0.5000  0.0702  1.0
  O  O5  4  0.2452  0.5000  0.6940  1.0
]