data_[Nb1Sn1Cl1O2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Sn  1.9600  1.4500  0.8300
  Cl  3.1600  1.0000  0.7800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9519]
_cell_length_b [3.9519]
_cell_length_c [6.2924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [NbSnClO2]
_chemical_formula_sum '[Nb1 Sn1 Cl1 O2]'
_cell_volume [98.2739]
_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
[
  Nb  Nb0  1  0.0000  0.0000  0.5000  1
  Sn  Sn1  1  0.0000  0.0000  0.0000  1
  Cl  Cl2  1  0.5000  0.5000  0.5000  1
  O  O3  2  0.0000  0.5000  0.0000  1
]