data_[Cu6As2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6213]
_cell_length_b [3.9475]
_cell_length_c [7.6753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0656]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Cu3AsS]
_chemical_formula_sum '[Cu6 As2 S2]'
_cell_volume [170.0684]
_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
[
  Cu  Cu0  2  0.0003  0.2500  0.3664  1.0
  Cu  Cu1  2  0.0274  0.7500  0.1254  1.0
  Cu  Cu2  2  0.4961  0.2500  0.3729  1.0
  As  As3  2  0.2571  0.2500  0.6355  1.0
  S  S4  2  0.2372  0.2500  0.1314  1.0
]