data_[Cs1Ba2Er1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ba  0.8900  2.1500  1.4900
  Er  1.2400  1.7500  1.0300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6875]
_cell_length_b [10.6512]
_cell_length_c [7.9017]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsBa2ErI8]
_chemical_formula_sum '[Cs1 Ba2 Er1 I8]'
_cell_volume [646.9987]
_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  0.5000  0.0000  1.0
  Ba  Ba1  2  0.5000  0.2456  0.5000  1.0
  Er  Er2  1  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.2299  0.1992  0.8523  1.0
  I  I4  2  0.2341  0.0000  0.3187  1.0
  I  I5  2  0.2538  0.5000  0.3978  1.0
]