data_[Li2Ac1Sc1Se4]
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
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9423]
_cell_length_b [4.1580]
_cell_length_c [7.2592]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6418]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Li2AcScSe4]
_chemical_formula_sum '[Li2 Ac1 Sc1 Se4]'
_cell_volume [196.0924]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Li  Li1  1  0.0000  0.5000  0.5000  1
  Ac  Ac2  1  0.5000  0.5000  0.0000  1
  Sc  Sc3  1  0.5000  0.0000  0.5000  1
  Se  Se4  2  0.2411  0.0000  0.7133  1
  Se  Se5  2  0.2520  0.5000  0.2742  1
]