data_[Ba1Li2Ca1F8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.6105]
_cell_length_b [5.3816]
_cell_length_c [7.0677]
_cell_angle_alpha [70.2913]
_cell_angle_beta [73.0034]
_cell_angle_gamma [89.2526]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [BaLi2CaF8]
_chemical_formula_sum '[Ba1 Li2 Ca1 F8]'
_cell_volume [157.1629]
_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  0.1256  0.0035  0.9780  1.0
  Li  Li1  1  0.5334  0.4675  0.0496  1.0
  Li  Li2  1  0.8412  0.3061  0.4793  1.0
  Ca  Ca3  1  0.3909  0.7711  0.4798  1.0
  F  F4  1  0.2239  0.1991  0.2709  1.0
  F  F5  1  0.2770  0.5924  0.8508  1.0
  F  F6  1  0.3744  0.3152  0.5662  1.0
  F  F7  1  0.5485  0.7454  0.1469  1.0
  F  F8  1  0.7080  0.2640  0.8149  1.0
  F  F9  1  0.7335  0.2011  0.2499  1.0
  F  F10  1  0.8229  0.9528  0.6902  1.0
  F  F11  1  0.9206  0.6820  0.4235  1.0
]