data_CsBF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.8
_cell_length_b   5.95
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsBF4
_chemical_formula_sum   'Cs4 B4 F16'
_cell_volume   454.21
_cell_formula_units_Z   4
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
  Cs  Cs0  1  0.77  0.49  0.53  1.0
  Cs  Cs1  1  0.03  0.46  0.26  1.0
  Cs  Cs2  1  0.93  0.46  0.64  1.0
  Cs  Cs3  1  0.87  0.49  0.15  1.0
  B  B4  1  0.51  0.49  0.54  1.0
  B  B5  1  0.41  0.49  0.35  1.0
  B  B6  1  0.39  0.46  0.44  1.0
  B  B7  1  0.29  0.46  0.25  1.0
  F  F8  1  0.2  0.3  0.25  1.0
  F  F9  1  0.1  0.62  0.43  1.0
  F  F10  1  0.7  0.65  0.36  1.0
  F  F11  1  0.6  0.33  0.54  1.0
  F  F12  1  0.1  0.49  0.87  1.0
  F  F13  1  0.7  0.46  0.92  1.0
  F  F14  1  0.8  0.46  0.76  1.0
  F  F15  1  1.0  0.49  0.03  1.0
  F  F16  1  0.47  0.49  0.5  1.0
  F  F17  1  0.33  0.46  0.29  1.0
  F  F18  1  0.43  0.46  0.39  1.0
  F  F19  1  0.37  0.49  0.4  1.0
  F  F20  1  0.7  0.33  0.36  1.0
  F  F21  1  0.1  0.3  0.43  1.0
  F  F22  1  0.2  0.62  0.25  1.0
  F  F23  1  0.6  0.65  0.54  1.0

data_CsBF4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.95
_cell_length_b   7.79
_cell_length_c   9.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CsBF4
_chemical_formula_sum   'Cs4 B4 F16'
_cell_volume   454.21
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Cs  Cs0  2  0.01  0.76  0.47  1.0
  Cs  Cs1  2  0.01  0.14  0.37  1.0
  B  B2  2  0.01  0.15  0.11  1.0
  B  B3  2  0.01  0.96  0.01  1.0
  F  F4  2  0.01  0.0  0.97  1.0
  F  F5  2  0.01  0.63  0.6  1.0
  F  F6  2  0.01  0.1  0.07  1.0
  F  F7  2  0.01  0.47  0.7  1.0
  F  F8  2  0.15  0.86  0.8  1.0
  F  F9  2  0.15  0.04  0.7  1.0
  F  F10  2  0.17  0.14  0.2  1.0
  F  F11  2  0.17  0.96  0.3  1.0

Cs Cs Cs Cs B B B B F F F F F F F F F F F F F F F F