data_[Ca4La8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.0999]
_cell_length_b [3.7821]
_cell_length_c [8.9206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5540]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaLa2]
_chemical_formula_sum '[Ca4 La8]'
_cell_volume [458.2931]
_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  2  0.3359  0.0000  0.6649  1.0
  Ca  Ca1  2  0.4946  0.5000  0.9978  1.0
  La  La2  2  0.1185  0.5000  0.7178  1.0
  La  La3  2  0.1656  0.5000  0.3289  1.0
  La  La4  2  0.2668  0.0000  0.0659  1.0
  La  La5  2  0.4520  0.5000  0.3913  1.0
]