data_[Ac12As4Se6Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.5965]
_cell_length_b [4.5015]
_cell_length_c [9.0117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1839]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac6As2Se3Br]
_chemical_formula_sum '[Ac12 As4 Se6 Br2]'
_cell_volume [774.0084]
_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
[
  Ac  Ac0  4  0.0022  0.0000  0.2657  1
  Ac  Ac1  4  0.1695  0.5000  0.5789  1
  Ac  Ac2  4  0.1727  0.5000  0.0920  1
  As  As3  4  0.1649  0.0000  0.3300  1
  Se  Se4  4  0.1645  0.0000  0.8336  1
  Se  Se5  2  0.0000  0.5000  0.5000  1
  Br  Br6  2  0.0000  0.5000  0.0000  1
]