data_[Cs2Mg2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [4.3895]
_cell_length_b [9.6433]
_cell_length_c [10.0950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.5609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CsMgBr3]
_chemical_formula_sum '[Cs2 Mg2 Br6]'
_cell_volume [420.0743]
_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
[
  Cs  Cs0  2  0.1911  0.2500  0.3698  1.0
  Mg  Mg1  2  0.3922  0.2500  0.8371  1.0
  Br  Br2  4  0.3324  0.0429  0.6880  1.0
  Br  Br3  2  0.0471  0.7500  0.0200  1.0
]