data_[Cs1Y1Mg2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Y  1.2200  1.8000  1.0400
  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 [7.0162]
_cell_length_b [7.1327]
_cell_length_c [9.9444]
_cell_angle_alpha [72.2893]
_cell_angle_beta [74.4016]
_cell_angle_gamma [72.5438]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CsYMg2Br8]
_chemical_formula_sum '[Cs1 Y1 Mg2 Br8]'
_cell_volume [443.5218]
_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
  Y  Y1  1  0.0000  0.0000  0.0000  1.0
  Mg  Mg2  2  0.4575  0.4496  0.7121  1.0
  Br  Br3  2  0.1795  0.7059  0.2273  1.0
  Br  Br4  2  0.2675  0.7867  0.7979  1.0
  Br  Br5  2  0.2741  0.2370  0.9539  1.0
  Br  Br6  2  0.3848  0.2983  0.5331  1.0
]