data_[Ca16Ga4Sn2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.5418]
_cell_length_b [5.2912]
_cell_length_c [7.6126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4283]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Ga2Sn]
_chemical_formula_sum '[Ca16 Ga4 Sn2]'
_cell_volume [695.2401]
_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  0.0293  0.0000  0.7759  1.0
  Ca  Ca1  4  0.0992  0.5000  0.4588  1.0
  Ca  Ca2  4  0.1723  0.5000  0.9553  1.0
  Ca  Ca3  4  0.1965  0.0000  0.3005  1.0
  Ga  Ga4  4  0.1807  0.0000  0.6885  1.0
  Sn  Sn5  2  0.0000  0.5000  0.0000  1.0
]