data_[Y12Cu4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4957]
_cell_length_b [7.1832]
_cell_length_c [11.7875]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.1975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Y6Cu2S]
_chemical_formula_sum '[Y12 Cu4 S2]'
_cell_volume [470.4631]
_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
[
  Y  Y0  4  0.0979  0.6941  0.9337  1
  Y  Y1  4  0.2580  0.1720  0.9294  1
  Y  Y2  4  0.3989  0.5347  0.7465  1
  Cu  Cu3  4  0.1743  0.6113  0.2379  1
  S  S4  2  0.5000  0.0000  0.5000  1
]