data_[K4Mg6Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.9424]
_cell_length_b [8.0569]
_cell_length_c [6.9578]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Mg3Br8]
_chemical_formula_sum '[K4 Mg6 Br16]'
_cell_volume [852.1460]
_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  0.2363  0.5000  0.6670  1.0
  Mg  Mg1  4  0.0000  0.2602  0.0000  1.0
  Mg  Mg2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  8  0.0972  0.2316  0.3894  1.0
  Br  Br4  4  0.0979  0.0000  0.8987  1.0
  Br  Br5  4  0.1061  0.5000  0.9489  1.0
]