data_[Ba10Ca2Sb8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.3011]
_cell_length_b [5.2482]
_cell_length_c [8.7814]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0760]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5CaSb4]
_chemical_formula_sum '[Ba10 Ca2 Sb8]'
_cell_volume [918.1881]
_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
[
  Ba  Ba0  4  0.1522  0.0000  0.9603  1.0
  Ba  Ba1  4  0.1715  0.0000  0.4740  1.0
  Ba  Ba2  2  0.0000  0.5000  0.5000  1.0
  Ca  Ca3  2  0.0000  0.5000  0.0000  1.0
  Sb  Sb4  4  0.0228  0.0000  0.2289  1.0
  Sb  Sb5  4  0.1936  0.5000  0.7366  1.0
]