data_[K4Ca6Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0972]
_cell_length_b [8.7266]
_cell_length_c [7.4668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6594]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ca3Br8]
_chemical_formula_sum '[K4 Ca6 Br16]'
_cell_volume [993.7556]
_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
[
  K  K0  4  0.2310  0.5000  0.6594  1.0
  Ca  Ca1  4  0.0000  0.2588  0.0000  1.0
  Ca  Ca2  2  0.0000  0.0000  0.5000  1.0
  Br  Br3  8  0.1079  0.2280  0.3951  1.0
  Br  Br4  4  0.1032  0.0000  0.9061  1.0
  Br  Br5  4  0.1116  0.5000  0.9450  1.0
]