data_[Ba1Cu2Ni1F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [5.2780]
_cell_length_b [5.2780]
_cell_length_c [7.1257]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaCu2NiF8]
_chemical_formula_sum '[Ba1 Cu2 Ni1 F8]'
_cell_volume [171.9099]
_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  1  0.0000  0.0000  0.0000  1
  Cu  Cu1  2  0.3333  0.6667  0.6803  1
  Ni  Ni2  1  0.0000  0.0000  0.5000  1
  F  F3  6  0.0297  0.7134  0.3320  1
  F  F4  2  0.3333  0.6667  0.9445  1
]