data_[Ca4Re2B20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Re  1.9000  1.3500  0.7125
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.8034]
_cell_length_b [11.6113]
_cell_length_c [4.1765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca2ReB10]
_chemical_formula_sum '[Ca4 Re2 B20]'
_cell_volume [281.4293]
_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  0.1928  0.3583  0.5000  1
  Re  Re1  2  0.0000  0.0000  0.0000  1
  B  B2  8  0.2200  0.1191  0.2999  1
  B  B3  4  0.0549  0.1925  0.0000  1
  B  B4  4  0.1192  0.5427  0.0000  1
  B  B5  4  0.1379  0.6975  0.0000  1
]