data_[Ca12Cu4Sn14]
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 [14.3607]
_cell_length_b [4.5778]
_cell_length_c [12.4250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca6Cu2Sn7]
_chemical_formula_sum '[Ca12 Cu4 Sn14]'
_cell_volume [814.8833]
_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  0.0380  0.5000  0.7007  1.0
  Ca  Ca1  4  0.1370  0.5000  0.0030  1.0
  Ca  Ca2  4  0.1951  0.0000  0.2935  1.0
  Cu  Cu3  4  0.1697  0.0000  0.6112  1.0
  Sn  Sn4  4  0.0110  0.0000  0.1186  1.0
  Sn  Sn5  4  0.1596  0.5000  0.4814  1.0
  Sn  Sn6  4  0.1826  0.0000  0.8245  1.0
  Sn  Sn7  2  0.0000  0.0000  0.5000  1.0
]