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 [Cm]
_cell_length_a [14.2527]
_cell_length_b [3.7774]
_cell_length_c [9.2357]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.4219]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2La]
_chemical_formula_sum '[Ca8 La4]'
_cell_volume [476.9475]
_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  0.0005  0.0000  0.9981  1.0
  Ca  Ca1  2  0.1641  0.5000  0.3346  1.0
  Ca  Ca2  2  0.3344  0.0000  0.6648  1.0
  Ca  Ca3  2  0.3886  0.0000  0.2799  1.0
  La  La4  2  0.0598  0.0000  0.6280  1.0
  La  La5  2  0.2192  0.5000  0.9279  1.0
]