data_[Ca4Ac4La12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  La  1.1000  1.9500  1.1720
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5429]
_cell_length_b [6.1465]
_cell_length_c [7.5300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7303]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaAcLa3]
_chemical_formula_sum '[Ca4 Ac4 La12]'
_cell_volume [794.9858]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.1027  0.5000  0.6565  1
  La  La1  4  0.0145  0.0000  0.2571  1
  La  La2  4  0.1124  0.5000  0.1678  1
  Ac  Ac3  4  0.1878  0.0000  0.9835  1
  La  La4  4  0.1998  0.0000  0.4859  1
]