data_[Ca8La2B6O20]
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
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.2108]
_cell_length_b [16.2299]
_cell_length_c [3.6556]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.4070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca4LaB3O10]
_chemical_formula_sum '[Ca8 La2 B6 O20]'
_cell_volume [477.5167]
_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  4  0.1502  0.3858  0.3338  1.0
  Ca  Ca1  4  0.2779  0.1811  0.6707  1.0
  La  La2  2  0.0044  0.0000  0.0010  1.0
  B  B3  4  0.4614  0.3038  0.0889  1.0
  B  B4  2  0.3899  0.0000  0.7098  1.0
  O  O5  4  0.1033  0.1482  0.0962  1.0
  O  O6  4  0.3081  0.3306  0.8915  1.0
  O  O7  4  0.4713  0.2288  0.2730  1.0
  O  O8  4  0.4747  0.0745  0.7571  1.0
  O  O9  2  0.2168  0.0000  0.6145  1.0
  O  O10  2  0.3263  0.5000  0.4179  1.0
]