data_[Ca6Zn4In8]
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 [11.1991]
_cell_length_b [4.8189]
_cell_length_c [9.2681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5763]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(ZnIn2)2]
_chemical_formula_sum '[Ca6 Zn4 In8]'
_cell_volume [458.4320]
_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  0.1738  0.5000  0.6498  1
  Ca  Ca1  2  0.0000  0.0000  0.0000  1
  Zn  Zn2  4  0.1004  0.5000  0.2720  1
  In  In3  4  0.0326  0.0000  0.3614  1
  In  In4  4  0.2402  0.5000  0.0851  1
]