data_[Ba2V1Cu2F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  V  1.6300  1.3500  0.7775
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.4087]
_cell_length_b [7.2609]
_cell_length_c [7.3753]
_cell_angle_alpha [65.9123]
_cell_angle_beta [69.9103]
_cell_angle_gamma [70.7795]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba2VCu2F12]
_chemical_formula_sum '[Ba2 V1 Cu2 F12]'
_cell_volume [242.2255]
_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
[
  Ba  Ba0  2  0.2336  0.7921  0.2868  1.0
  V  V1  1  0.0000  0.5000  0.0000  1.0
  Cu  Cu2  2  0.4529  0.2141  0.3276  1.0
  F  F3  2  0.0226  0.2495  0.9838  1.0
  F  F4  2  0.0941  0.3700  0.2593  1.0
  F  F5  2  0.2284  0.9488  0.5706  1.0
  F  F6  2  0.3334  0.3517  0.5241  1.0
  F  F7  2  0.3670  0.4909  0.8644  1.0
  F  F8  2  0.4639  0.9194  0.8647  1.0
]