data_[Ba4Er2F16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.2013]
_cell_length_b [4.2696]
_cell_length_c [5.8044]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6664]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba2ErF8]
_chemical_formula_sum '[Ba4 Er2 F16]'
_cell_volume [350.1073]
_cell_formula_units_Z [2]
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  4  0.1668  0.0000  0.6778  1.0
  Er  Er1  2  0.0000  0.5000  0.0000  1.0
  F  F2  4  0.0100  0.0000  0.8075  1.0
  F  F3  4  0.0936  0.5000  0.3899  1.0
  F  F4  4  0.1360  0.5000  0.9463  1.0
  F  F5  4  0.2202  0.0000  0.2795  1.0
]