data_[Ca2Cd5B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.7074]
_cell_length_b [5.9508]
_cell_length_c [6.7714]
_cell_angle_alpha [103.1255]
_cell_angle_beta [92.2870]
_cell_angle_gamma [110.7157]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca2Cd5B4]
_chemical_formula_sum '[Ca2 Cd5 B4]'
_cell_volume [207.6585]
_cell_formula_units_Z [1]
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  1  0.1308  0.4791  0.1988  1
  Ca  Ca1  1  0.7464  0.1084  0.6937  1
  Cd  Cd2  1  0.1342  0.7385  0.7658  1
  Cd  Cd3  1  0.1905  0.0386  0.4506  1
  Cd  Cd4  1  0.5130  0.1575  0.1378  1
  Cd  Cd5  1  0.5577  0.5302  0.5456  1
  Cd  Cd6  1  0.6833  0.6249  0.9746  1
  B  B7  1  0.2506  0.4103  0.7788  1
  B  B8  1  0.2767  0.1815  0.8510  1
  B  B9  1  0.7495  0.9811  0.2680  1
  B  B10  1  0.7674  0.7499  0.3354  1
]