data_[Cs1Sm1Mg2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Sm  1.1700  1.8500  1.2290
  Mg  1.3100  1.5000  0.8600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.0686]
_cell_length_b [7.2018]
_cell_length_c [10.0146]
_cell_angle_alpha [72.1076]
_cell_angle_beta [74.3853]
_cell_angle_gamma [72.6879]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsSmMg2Br8]
_chemical_formula_sum '[Cs1 Sm1 Mg2 Br8]'
_cell_volume [454.2241]
_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
[
  Cs  Cs0  1  0.0000  0.0000  0.5000  1.0
  Sm  Sm1  1  0.0000  0.0000  0.0000  1.0
  Mg  Mg2  2  0.4605  0.4504  0.7094  1.0
  Br  Br3  2  0.1786  0.7029  0.2319  1.0
  Br  Br4  2  0.2651  0.7821  0.7963  1.0
  Br  Br5  2  0.2811  0.2376  0.9507  1.0
  Br  Br6  2  0.3891  0.2959  0.5343  1.0
]