data_[K3Ca1Mg2Br9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [7.7137]
_cell_length_b [7.7137]
_cell_length_c [9.5613]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [K3CaMg2Br9]
_chemical_formula_sum '[K3 Ca1 Mg2 Br9]'
_cell_volume [492.6841]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.3041  1.0
  K  K1  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca2  1  0.0000  0.0000  0.5000  1.0
  Mg  Mg3  2  0.3333  0.6667  0.8363  1.0
  Br  Br4  6  0.1707  0.3414  0.6785  1.0
  Br  Br5  3  0.0000  0.5000  0.0000  1.0
]