data_[Li2Ca6Ac4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.4369]
_cell_length_b [12.8816]
_cell_length_c [7.4705]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3875]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LiCa3(AcSe3)2]
_chemical_formula_sum '[Li2 Ca6 Ac4 Se12]'
_cell_volume [675.0868]
_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  0.0000  0.0000  0.0000  1
  Ca  Ca1  4  0.0000  0.1667  0.5000  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Ac  Ac3  4  0.0000  0.3334  0.0000  1
  Se  Se4  8  0.2492  0.1625  0.2599  1
  Se  Se5  4  0.2382  0.0000  0.7416  1
]