data_[Rb4Ti4Cu4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Rb  0.8200  2.3500  1.6600
  Ti  1.5400  1.4000  0.8517
  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 [16.5725]
_cell_length_b [3.5795]
_cell_length_c [8.3991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6713]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [RbTiCuS3]
_chemical_formula_sum '[Rb4 Ti4 Cu4 S12]'
_cell_volume [495.8120]
_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
[
  Rb  Rb0  4  0.1499  0.0000  0.5745  1
  Ti  Ti1  4  0.1565  0.0000  0.0672  1
  Cu  Cu2  4  0.0283  0.5000  0.2279  1
  S  S3  4  0.1637  0.5000  0.2616  1
  S  S4  4  0.1857  0.5000  0.8835  1
  S  S5  2  0.0000  0.0000  0.0000  1
  S  S6  2  0.0000  0.5000  0.5000  1
]