data_[Ca1Cu8Sn3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.1871]
_cell_length_b [5.1871]
_cell_length_c [8.2506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [CaCu8Sn3]
_chemical_formula_sum '[Ca1 Cu8 Sn3]'
_cell_volume [192.2512]
_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  0.0000  0.0000  0.4325  1.0
  Cu  Cu1  3  0.1660  0.3321  0.7551  1.0
  Cu  Cu2  3  0.5005  0.0009  0.2462  1.0
  Cu  Cu3  1  0.3333  0.6667  0.0001  1.0
  Cu  Cu4  1  0.3333  0.6667  0.5025  1.0
  Sn  Sn5  1  0.0000  0.0000  0.0526  1.0
  Sn  Sn6  1  0.6667  0.3333  0.5617  1.0
  Sn  Sn7  1  0.6667  0.3333  0.9469  1.0
]