data_[K4Ca2Cu4Br12]
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
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3071]
_cell_length_b [7.7954]
_cell_length_c [7.9058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0841]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Ca(CuBr3)2]
_chemical_formula_sum '[K4 Ca2 Cu4 Br12]'
_cell_volume [702.3420]
_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  0.2333  0.5000  0.2013  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Cu  Cu2  4  0.0464  0.0000  0.2020  1.0
  Br  Br3  8  0.0607  0.2516  0.8115  1.0
  Br  Br4  4  0.2461  0.5000  0.6259  1.0
]