data_[K2Mg4Fe2Br16]
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
  Fe  1.8300  1.4000  0.8525
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.4908]
_cell_length_b [7.7906]
_cell_length_c [9.0115]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.1862]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KMg2FeBr8]
_chemical_formula_sum '[K2 Mg4 Fe2 Br16]'
_cell_volume [714.0480]
_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  2  0.0000  0.0000  0.5000  1
  Mg  Mg1  4  0.0784  0.5000  0.7456  1
  Fe  Fe2  2  0.0000  0.0000  0.0000  1
  Br  Br3  8  0.0436  0.2218  0.2032  1
  Br  Br4  4  0.1704  0.5000  0.5121  1
  Br  Br5  4  0.2323  0.0000  0.0024  1
]