data_[Ca12Sb2As4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2354]
_cell_length_b [4.4046]
_cell_length_c [8.7893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6SbAs2Br3]
_chemical_formula_sum '[Ca12 Sb2 As4 Br6]'
_cell_volume [726.7096]
_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  0.0132  0.0000  0.2429  1.0
  Ca  Ca1  4  0.1630  0.5000  0.1177  1.0
  Ca  Ca2  4  0.1784  0.5000  0.5631  1.0
  Sb  Sb3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1674  0.0000  0.3398  1.0
  Br  Br5  4  0.1703  0.0000  0.8350  1.0
  Br  Br6  2  0.0000  0.5000  0.5000  1.0
]