data_[Cs3Ca1V2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P-3m1]
_cell_length_a [6.2831]
_cell_length_b [6.2831]
_cell_length_c [8.3636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Cs3CaV2O8]
_chemical_formula_sum '[Cs3 Ca1 V2 O8]'
_cell_volume [285.9344]
_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
[
  Cs  Cs0  2  0.3333  0.6667  0.2918  1.0
  Cs  Cs1  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  1  0.0000  0.0000  0.5000  1.0
  V  V3  2  0.3333  0.6667  0.7309  1.0
  O  O4  6  0.1805  0.8195  0.6636  1.0
  O  O5  2  0.3333  0.6667  0.9365  1.0
]