data_[Zr21As3S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.4438]
_cell_length_b [13.4438]
_cell_length_c [9.0335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Zr7AsS12]
_chemical_formula_sum '[Zr21 As3 S36]'
_cell_volume [1413.9336]
_cell_formula_units_Z [3]
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  18  0.0522  0.1874  0.8228  1
  Zr  Zr1  3  0.0000  0.0000  0.5000  1
  As  As2  3  0.0000  0.0000  0.0000  1
  S  S3  18  0.0286  0.5862  0.6638  1
  S  S4  18  0.0481  0.1726  0.3308  1
]