data_[Ac12P2Se6N4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
  N  3.0400  0.6500  0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2800]
_cell_length_b [12.5921]
_cell_length_c [7.6589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5698]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ac6PSe3N2]
_chemical_formula_sum '[Ac12 P2 Se6 N4]'
_cell_volume [665.5450]
_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  8  0.2477  0.1768  0.2142  1
  Ac  Ac1  4  0.2168  0.5000  0.2109  1
  P  P2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0000  0.1595  0.5000  1
  Se  Se4  2  0.0000  0.5000  0.5000  1
  N  N5  4  0.0000  0.3323  0.0000  1
]