data_[Ca6Zn6As6Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.2308]
_cell_length_b [4.2308]
_cell_length_c [42.1737]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaZnAsBr]
_chemical_formula_sum '[Ca6 Zn6 As6 Br6]'
_cell_volume [653.7706]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.0839  1.0
  Zn  Zn1  6  0.0000  0.0000  0.3115  1.0
  As  As2  6  0.0000  0.0000  0.3738  1.0
  Br  Br3  6  0.0000  0.0000  0.2117  1.0
]