data_[Ca8La4]
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 [C2/m]
_cell_length_a [14.2335]
_cell_length_b [3.7996]
_cell_length_c [9.1304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4708]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2La]
_chemical_formula_sum '[Ca8 La4]'
_cell_volume [478.1226]
_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  0.0238  0.0000  0.3098  1.0
  Ca  Ca1  4  0.1406  0.5000  0.0239  1.0
  La  La2  4  0.2065  0.5000  0.6255  1.0
]