data_[Ca4V8O16]
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 [Cmcm]
_cell_length_a [3.0955]
_cell_length_b [9.9064]
_cell_length_c [10.1117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaV2O4]
_chemical_formula_sum '[Ca4 V8 O16]'
_cell_volume [310.0740]
_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  4  0.0000  0.3856  0.2500  1.0
  V  V1  8  0.0000  0.1322  0.0699  1.0
  O  O2  8  0.0000  0.2316  0.6068  1.0
  O  O3  4  0.0000  0.0668  0.2500  1.0
  O  O4  4  0.0000  0.5000  0.0000  1.0
]