data_[Ca16Sn4Sb2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6747]
_cell_length_b [5.2315]
_cell_length_c [7.4433]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Sn2Sb]
_chemical_formula_sum '[Ca16 Sn4 Sb2]'
_cell_volume [748.4833]
_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  0.0290  0.0000  0.7750  1.0
  Ca  Ca1  4  0.0945  0.5000  0.4502  1.0
  Ca  Ca2  4  0.1603  0.5000  0.9680  1.0
  Ca  Ca3  4  0.2114  0.0000  0.3107  1.0
  Sn  Sn4  4  0.1905  0.0000  0.7295  1.0
  Sb  Sb5  2  0.0000  0.5000  0.0000  1.0
]