data_[K2Mg12B2]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.1749]
_cell_length_b [6.3996]
_cell_length_c [19.6814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [KMg6B]
_chemical_formula_sum '[K2 Mg12 B2]'
_cell_volume [399.8929]
_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  0.7798  1
  Mg  Mg1  4  0.0000  0.2380  0.5969  1
  Mg  Mg2  4  0.5000  0.2499  0.4602  1
  Mg  Mg3  2  0.0000  0.0000  0.3469  1
  Mg  Mg4  2  0.5000  0.0000  0.2080  1
  B  B5  2  0.5000  0.0000  0.5512  1
]