data_[Zr12In2Sn6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.6491]
_cell_length_b [7.4915]
_cell_length_c [11.3437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [132.0557]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Zr6InSn3]
_chemical_formula_sum '[Zr12 In2 Sn6]'
_cell_volume [482.6463]
_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
[
  Zr  Zr0  4  0.0994  0.1508  0.4421  1
  Zr  Zr1  4  0.2989  0.6507  0.4452  1
  Zr  Zr2  4  0.4518  0.6245  0.2515  1
  In  In3  2  0.0000  0.0000  0.0000  1
  Sn  Sn4  4  0.1851  0.1748  0.7443  1
  Sn  Sn5  2  0.5000  0.0000  0.5000  1
]