data_[Ca4Cu6Sn4]
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 [11.2253]
_cell_length_b [4.3736]
_cell_length_c [6.7581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.2327]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Cu3Sn2]
_chemical_formula_sum '[Ca4 Cu6 Sn4]'
_cell_volume [295.0163]
_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  0.1449  0.0000  0.7561  1.0
  Cu  Cu1  4  0.0815  0.5000  0.4175  1.0
  Cu  Cu2  2  0.0000  0.5000  0.0000  1.0
  Sn  Sn3  4  0.1440  0.0000  0.2466  1.0
]