data_[Ba1Be1Cu1F6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
  Cu  1.9000  1.3500  0.8200
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0987]
_cell_length_b [5.2915]
_cell_length_c [5.5391]
_cell_angle_alpha [87.8574]
_cell_angle_beta [84.5049]
_cell_angle_gamma [61.9700]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaBeCuF6]
_chemical_formula_sum '[Ba1 Be1 Cu1 F6]'
_cell_volume [131.3051]
_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  0.0458  0.9422  0.9927  1.0
  Be  Be1  1  0.6164  0.7713  0.5050  1.0
  Cu  Cu2  1  0.3206  0.3676  0.4921  1.0
  F  F3  1  0.0978  0.3856  0.7870  1.0
  F  F4  1  0.3321  0.9916  0.3684  1.0
  F  F5  1  0.4969  0.5827  0.6536  1.0
  F  F6  1  0.5252  0.3746  0.1943  1.0
  F  F7  1  0.6723  0.9553  0.6857  1.0
  F  F8  1  0.8928  0.6289  0.3212  1.0
]