data_[Ca16Cu2Sn4]
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 [C2/m]
_cell_length_a [19.0174]
_cell_length_b [5.3313]
_cell_length_c [7.2893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3819]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8CuSn2]
_chemical_formula_sum '[Ca16 Cu2 Sn4]'
_cell_volume [701.3317]
_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  0.0236  0.0000  0.7898  1.0
  Ca  Ca1  4  0.0961  0.5000  0.4275  1.0
  Ca  Ca2  4  0.1523  0.5000  0.9471  1.0
  Ca  Ca3  4  0.2052  0.0000  0.2876  1.0
  Cu  Cu4  2  0.0000  0.5000  0.0000  1.0
  Sn  Sn5  4  0.1851  0.0000  0.7081  1.0
]