data_[Ca4Cu4Sn12]
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 [Cmmm]
_cell_length_a [4.6069]
_cell_length_b [24.4129]
_cell_length_c [4.5755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [CaCuSn3]
_chemical_formula_sum '[Ca4 Cu4 Sn12]'
_cell_volume [514.5878]
_cell_formula_units_Z [4]
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  0.1695  0.5000  1
  Cu  Cu1  4  0.0000  0.3869  0.0000  1
  Sn  Sn2  4  0.0000  0.0596  0.0000  1
  Sn  Sn3  4  0.0000  0.2837  0.0000  1
  Sn  Sn4  4  0.0000  0.4406  0.5000  1
]