data_[Cs4Zr4Cu2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.4184]
_cell_length_b [11.4916]
_cell_length_c [8.5104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.7663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cs2Zr2CuS6]
_chemical_formula_sum '[Cs4 Zr4 Cu2 S12]'
_cell_volume [606.9707]
_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
[
  Cs  Cs0  4  0.0000  0.1606  0.0000  1
  Zr  Zr1  4  0.0000  0.3306  0.5000  1
  Cu  Cu2  2  0.0000  0.0000  0.5000  1
  S  S3  8  0.2337  0.1713  0.6778  1
  S  S4  4  0.2420  0.5000  0.6571  1
]