data_[K6Mo2Br4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mo  2.1600  1.4500  0.7750
  Br  2.9600  1.1500  0.8825
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1384]
_cell_length_b [7.7660]
_cell_length_c [5.0784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.1750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Mo(BrF3)2]
_chemical_formula_sum '[K6 Mo2 Br4 F12]'
_cell_volume [635.4993]
_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
[
  K  K0  4  0.2500  0.2500  0.5000  1
  K  K1  2  0.0000  0.5000  0.0000  1
  Mo  Mo2  2  0.0000  0.0000  0.5000  1
  Br  Br3  4  0.1952  0.5000  0.9986  1
  F  F4  8  0.0248  0.1822  0.7461  1
  F  F5  4  0.1173  0.0000  0.4206  1
]