data_[Ca1V4O15]
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 [P1]
_cell_length_a [6.3156]
_cell_length_b [6.3224]
_cell_length_c [9.4995]
_cell_angle_alpha [71.4600]
_cell_angle_beta [85.7320]
_cell_angle_gamma [75.2456]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaV4O15]
_chemical_formula_sum '[Ca1 V4 O15]'
_cell_volume [347.7558]
_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  0.2508  0.2342  0.5016  1
  V  V1  1  0.2812  0.1766  0.9222  1
  V  V2  1  0.3074  0.6115  0.0866  1
  V  V3  1  0.6989  0.3693  0.9180  1
  V  V4  1  0.7484  0.8015  0.0592  1
  O  O5  1  0.0228  0.7112  0.0120  1
  O  O6  1  0.0627  0.6327  0.5124  1
  O  O7  1  0.1338  0.7764  0.5606  1
  O  O8  1  0.2673  0.1759  0.7467  1
  O  O9  1  0.2963  0.8658  0.4759  1
  O  O10  1  0.2992  0.4495  0.2612  1
  O  O11  1  0.3179  0.8929  0.0784  1
  O  O12  1  0.3668  0.4197  0.9648  1
  O  O13  1  0.6320  0.5680  0.0448  1
  O  O14  1  0.6343  0.0831  0.9252  1
  O  O15  1  0.6891  0.1101  0.4788  1
  O  O16  1  0.6893  0.5230  0.7459  1
  O  O17  1  0.7416  0.8122  0.2270  1
  O  O18  1  0.8305  0.1781  0.5256  1
  O  O19  1  0.9745  0.2606  0.9701  1
]