data_[Li2Ac2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ac  1.1000  1.9500  1.2600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0799]
_cell_length_b [4.4794]
_cell_length_c [7.8421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.5092]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [LiAcSe2]
_chemical_formula_sum '[Li2 Ac2 Se4]'
_cell_volume [248.2382]
_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
[
  Li  Li0  2  0.4042  0.5000  0.1915  1
  Ac  Ac1  1  0.0000  0.0000  0.0000  1
  Ac  Ac2  1  0.0000  0.5000  0.5000  1
  Se  Se3  2  0.2430  0.5000  0.8540  1
  Se  Se4  2  0.2438  0.0000  0.3405  1
]