data_[K4Sc4Br14]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5655]
_cell_length_b [14.7459]
_cell_length_c [7.5103]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3270]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Sc2Br7]
_chemical_formula_sum '[K4 Sc4 Br14]'
_cell_volume [933.2364]
_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  0.0000  0.3074  0.5000  1.0
  Sc  Sc1  4  0.2154  0.5000  0.1080  1.0
  Br  Br2  8  0.2289  0.1593  0.7476  1.0
  Br  Br3  4  0.0702  0.5000  0.7659  1.0
  Br  Br4  2  0.0000  0.0000  0.0000  1.0
]