data_[Cs4Mg2Br8]
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 [7.9025]
_cell_length_b [7.8848]
_cell_length_c [10.3914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9749]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cs2MgBr4]
_chemical_formula_sum '[Cs4 Mg2 Br8]'
_cell_volume [612.2970]
_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  0.2005  0.7500  0.4228  1.0
  Cs  Cs1  2  0.2947  0.7500  0.9591  1.0
  Mg  Mg2  2  0.2922  0.2500  0.2139  1.0
  Br  Br3  4  0.4988  0.5005  0.2737  1.0
  Br  Br4  2  0.0826  0.2500  0.3508  1.0
  Br  Br5  2  0.1355  0.2500  0.9609  1.0
]