data_[Cu3As1S1]
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 [Pmm2]
_cell_length_a [3.5789]
_cell_length_b [4.9014]
_cell_length_c [17.4865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Cu3AsS]
_chemical_formula_sum '[Cu3 As1 S1]'
_cell_volume [306.7407]
_cell_formula_units_Z [1]
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  0.5000  0.2502  0.5201  1
  Cu  Cu1  1  0.0000  0.0000  0.4462  1
  As  As2  1  0.0000  0.5000  0.4357  1
  S  S3  1  0.0000  0.5000  0.5779  1
]