data_[Ca10La2]
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 [14.3675]
_cell_length_b [3.8249]
_cell_length_c [9.2769]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3286]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca5La]
_chemical_formula_sum '[Ca10 La2]'
_cell_volume [491.6726]
_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
[
  Ca  Ca0  2  0.0005  0.0000  0.0047  1.0
  Ca  Ca1  2  0.1095  0.5000  0.7233  1.0
  Ca  Ca2  2  0.1703  0.5000  0.3301  1.0
  Ca  Ca3  2  0.3331  0.0000  0.6721  1.0
  Ca  Ca4  2  0.4431  0.5000  0.3842  1.0
  La  La5  2  0.2767  0.0000  0.0523  1.0
]