data_[Ca4In8Ag4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3685]
_cell_length_b [19.2576]
_cell_length_c [14.4108]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaIn2AgBr5]
_chemical_formula_sum '[Ca4 In8 Ag4 Br20]'
_cell_volume [1212.3419]
_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
[
  Ca  Ca0  4  0.0000  0.2107  0.0263  1.0
  In  In1  4  0.0000  0.0971  0.6653  1.0
  In  In2  4  0.0000  0.1275  0.3196  1.0
  Ag  Ag3  4  0.0000  0.4443  0.4366  1.0
  Br  Br4  4  0.0000  0.0576  0.0494  1.0
  Br  Br5  4  0.0000  0.2789  0.6623  1.0
  Br  Br6  4  0.0000  0.2997  0.3892  1.0
  Br  Br7  4  0.0000  0.3615  0.0022  1.0
  Br  Br8  4  0.0000  0.4938  0.7732  1.0
]