data_[Ca10Cu4Sn10]
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 [16.3947]
_cell_length_b [4.7793]
_cell_length_c [10.0609]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4943]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca5Cu2Sn5]
_chemical_formula_sum '[Ca10 Cu4 Sn10]'
_cell_volume [625.4633]
_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  0.1427  0.5000  0.9508  1
  Ca  Ca1  4  0.1510  0.5000  0.3353  1
  Ca  Ca2  2  0.0000  0.5000  0.5000  1
  Cu  Cu3  4  0.1576  0.0000  0.6758  1
  Sn  Sn4  4  0.0087  0.0000  0.3168  1
  Sn  Sn5  4  0.2455  0.0000  0.2442  1
  Sn  Sn6  2  0.0000  0.0000  0.0000  1
]