data_[Ca8Cu8Sn16]
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 [Immm]
_cell_length_a [4.6347]
_cell_length_b [9.4795]
_cell_length_c [17.6439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaCuSn2]
_chemical_formula_sum '[Ca8 Cu8 Sn16]'
_cell_volume [775.1755]
_cell_formula_units_Z [8]
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  0.0000  0.2697  0.0000  1.0
  Ca  Ca1  4  0.0000  0.5000  0.2010  1.0
  Cu  Cu2  8  0.0000  0.2418  0.3547  1.0
  Sn  Sn3  8  0.0000  0.1602  0.1950  1.0
  Sn  Sn4  4  0.0000  0.0000  0.4215  1.0
  Sn  Sn5  4  0.0000  0.5000  0.4163  1.0
]