data_[Ac6Zr2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ac  1.1000  1.9500  1.2600
  Zr  1.3300  1.5500  0.8600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.2789]
_cell_length_b [7.9795]
_cell_length_c [12.5644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5859]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ac3ZrSe6]
_chemical_formula_sum '[Ac6 Zr2 Se12]'
_cell_volume [621.6620]
_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  0.1947  0.6042  0.2379  1
  Ac  Ac1  2  0.5000  0.0000  0.5000  1
  Zr  Zr2  2  0.0000  0.0000  0.0000  1
  Se  Se3  4  0.0949  0.6961  0.9337  1
  Se  Se4  4  0.2359  0.1753  0.9258  1
  Se  Se5  4  0.3735  0.5437  0.7290  1
]