data_[Ca2Cu2Sn6]
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 [Cm]
_cell_length_a [11.3050]
_cell_length_b [4.6032]
_cell_length_c [5.2702]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1702]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaCuSn3]
_chemical_formula_sum '[Ca2 Cu2 Sn6]'
_cell_volume [257.4398]
_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  2  0.4916  0.5000  0.9093  1.0
  Cu  Cu1  2  0.1562  0.5000  0.7263  1.0
  Sn  Sn2  2  0.2379  0.5000  0.2755  1.0
  Sn  Sn3  2  0.2680  0.0000  0.7808  1.0
  Sn  Sn4  2  0.4279  0.0000  0.3872  1.0
]