data_[Ca1Zn4Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zn  1.6500  1.3500  0.8800
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8773]
_cell_length_b [6.9045]
_cell_length_c [6.9920]
_cell_angle_alpha [69.9725]
_cell_angle_beta [69.8373]
_cell_angle_gamma [67.7818]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ca(Zn2Sn3)2]
_chemical_formula_sum '[Ca1 Zn4 Sn6]'
_cell_volume [279.7929]
_cell_formula_units_Z [1]
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  1  0.0287  0.9745  0.9983  1
  Zn  Zn1  1  0.2089  0.6476  0.3829  1
  Zn  Zn2  1  0.3582  0.7870  0.6156  1
  Zn  Zn3  1  0.5848  0.1370  0.8322  1
  Zn  Zn4  1  0.8646  0.4147  0.1678  1
  Sn  Sn5  1  0.1794  0.4454  0.8146  1
  Sn  Sn6  1  0.4487  0.1737  0.4730  1
  Sn  Sn7  1  0.5079  0.4867  0.0046  1
  Sn  Sn8  1  0.5583  0.8183  0.1820  1
  Sn  Sn9  1  0.8257  0.5477  0.5299  1
  Sn  Sn10  1  0.9347  0.0673  0.4990  1
]