data_[Zr12In4O4]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.9237]
_cell_length_b [4.2471]
_cell_length_c [9.1089]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.5600]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3InO]
_chemical_formula_sum '[Zr12 In4 O4]'
_cell_volume [387.3778]
_cell_formula_units_Z [4]
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  0.1316  0.0000  0.9441  1
  Zr  Zr1  4  0.1329  0.0000  0.4412  1
  Zr  Zr2  4  0.1460  0.5000  0.2006  1
  In  In3  4  0.1125  0.5000  0.6857  1
  O  O4  4  0.0879  0.0000  0.1744  1
]