data_[Zr3Cu1S5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [P6/mmm]
_cell_length_a [6.1764]
_cell_length_b [6.1764]
_cell_length_c [6.6989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Zr3CuS5]
_chemical_formula_sum '[Zr3 Cu1 S5]'
_cell_volume [221.3106]
_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
[
  Zr  Zr0  3  0.0000  0.5000  0.5000  1
  Cu  Cu1  1  0.0000  0.0000  0.0000  1
  S  S2  4  0.3333  0.6667  0.2297  1
  S  S3  1  0.0000  0.0000  0.5000  1
]