data_[Ba4Y10F38]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.8892]
_cell_length_b [6.3177]
_cell_length_c [26.2211]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.8406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Ba2Y5F19]
_chemical_formula_sum '[Ba4 Y10 F38]'
_cell_volume [1300.1140]
_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  2  0.2339  0.7326  0.1707  1
  Ba  Ba1  2  0.2363  0.7644  0.7381  1
  Y  Y2  2  0.1386  0.7588  0.3325  1
  Y  Y3  2  0.1589  0.2410  0.9696  1
  Y  Y4  2  0.1703  0.2538  0.5357  1
  Y  Y5  2  0.4420  0.7358  0.9005  1
  Y  Y6  2  0.4692  0.2536  0.4033  1
  F  F7  2  0.0049  0.9975  0.5006  1
  F  F8  2  0.0096  0.5218  0.7032  1
  F  F9  2  0.0114  0.9748  0.9979  1
  F  F10  2  0.0132  0.2413  0.8951  1
  F  F11  2  0.0331  0.2465  0.6049  1
  F  F12  2  0.0408  0.0670  0.7186  1
  F  F13  2  0.2516  0.7283  0.8338  1
  F  F14  2  0.2827  0.4887  0.3685  1
  F  F15  2  0.2907  0.7643  0.2671  1
  F  F16  2  0.2916  0.5193  0.9430  1
  F  F17  2  0.3061  0.9861  0.3756  1
  F  F18  2  0.3224  0.2561  0.4702  1
  F  F19  2  0.3240  0.0106  0.9351  1
  F  F20  2  0.3398  0.5130  0.5670  1
  F  F21  2  0.3467  0.2483  0.0374  1
  F  F22  2  0.3504  0.0084  0.5691  1
  F  F23  2  0.4058  0.4220  0.1497  1
  F  F24  2  0.4335  0.9637  0.1308  1
  F  F25  2  0.4348  0.7501  0.6712  1
]