data_[Li3Ac1]
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
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.5913]
_cell_length_b [5.3950]
_cell_length_c [5.9096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Li3Ac]
_chemical_formula_sum '[Li3 Ac1]'
_cell_volume [114.4971]
_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  0.9506  1
  Li  Li1  1  0.5000  0.0000  0.5537  1
  Li  Li2  1  0.5000  0.5000  0.8291  1
  Ac  Ac3  1  0.0000  0.5000  0.3333  1
]