data_[Ca6In4Br16]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.1300]
_cell_length_b [8.6867]
_cell_length_c [7.4848]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(InBr4)2]
_chemical_formula_sum '[Ca6 In4 Br16]'
_cell_volume [996.1080]
_cell_formula_units_Z [2]
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  0.2574  0.0000  1.0
  Ca  Ca1  2  0.0000  0.0000  0.5000  1.0
  In  In2  4  0.2272  0.5000  0.6574  1.0
  Br  Br3  8  0.1074  0.2304  0.3947  1.0
  Br  Br4  4  0.1020  0.0000  0.9027  1.0
  Br  Br5  4  0.1111  0.5000  0.9426  1.0
]