data_[Cs8Ca4In4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6134]
_cell_length_b [20.5259]
_cell_length_c [16.3736]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2CaInBr5]
_chemical_formula_sum '[Cs8 Ca4 In4 Br20]'
_cell_volume [1550.4783]
_cell_formula_units_Z [4]
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  4  0.0000  0.0838  0.6495  1.0
  Cs  Cs1  4  0.0000  0.1411  0.2982  1.0
  Ca  Ca2  4  0.0000  0.2233  0.0286  1.0
  In  In3  4  0.0000  0.4579  0.4530  1.0
  Br  Br4  4  0.0000  0.0881  0.0751  1.0
  Br  Br5  4  0.0000  0.2596  0.6469  1.0
  Br  Br6  4  0.0000  0.3050  0.4148  1.0
  Br  Br7  4  0.0000  0.3592  0.9850  1.0
  Br  Br8  4  0.0000  0.4966  0.7729  1.0
]