data_[Ac12Bi6P2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Bi  2.0200  1.6000  1.0350
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3630]
_cell_length_b [4.6735]
_cell_length_c [9.3414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0058]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac6Bi3PSe2]
_chemical_formula_sum '[Ac12 Bi6 P2 Se4]'
_cell_volume [866.1869]
_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  0.0011  0.0000  0.2307  1
  Ac  Ac1  4  0.1576  0.5000  0.0859  1
  Ac  Ac2  4  0.1685  0.5000  0.5760  1
  Bi  Bi3  4  0.1699  0.0000  0.8335  1
  Bi  Bi4  2  0.0000  0.5000  0.5000  1
  P  P5  2  0.0000  0.5000  0.0000  1
  Se  Se6  4  0.1666  0.0000  0.3338  1
]