data_[Zr4Ti2In4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2115]
_cell_length_b [10.7482]
_cell_length_c [7.9576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Ti(InS3)2]
_chemical_formula_sum '[Zr4 Ti2 In4 S12]'
_cell_volume [511.0040]
_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  0.0000  0.3326  0.5000  1.0
  Ti  Ti1  2  0.0000  0.0000  0.5000  1.0
  In  In2  4  0.0000  0.1711  0.0000  1.0
  S  S3  8  0.2299  0.1612  0.6980  1.0
  S  S4  4  0.2493  0.0000  0.3024  1.0
]