data_[Ca6Zn8In4]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9808]
_cell_length_b [4.6941]
_cell_length_c [8.9752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.0689]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(Zn2In)2]
_chemical_formula_sum '[Ca6 Zn8 In4]'
_cell_volume [422.4036]
_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  0.1571  0.5000  0.6766  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Zn  Zn2  4  0.0698  0.0000  0.4108  1.0
  Zn  Zn3  4  0.2222  0.5000  0.0483  1.0
  In  In4  4  0.1259  0.5000  0.2903  1.0
]