data_[Ca8Er2B6O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  B  2.0400  0.8500  0.4100
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1310]
_cell_length_b [16.1003]
_cell_length_c [3.5450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca4ErB3O10]
_chemical_formula_sum '[Ca8 Er2 B6 O20]'
_cell_volume [455.2908]
_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  0.0602  0.1822  0.0509  1.0
  Ca  Ca1  4  0.4404  0.1120  0.7227  1.0
  Er  Er2  2  0.3021  0.5000  0.3973  1.0
  B  B3  4  0.2465  0.3063  0.4757  1.0
  B  B4  2  0.1704  0.0000  0.0950  1.0
  O  O5  4  0.0887  0.3275  0.2786  1.0
  O  O6  4  0.2568  0.0745  0.1423  1.0
  O  O7  4  0.2675  0.2314  0.6699  1.0
  O  O8  4  0.3823  0.3599  0.4740  1.0
  O  O9  2  0.1335  0.5000  0.8196  1.0
  O  O10  2  0.4956  0.5000  0.0007  1.0
]