data_[K1Zr1As2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P-3]
_cell_length_a [6.2512]
_cell_length_b [6.2512]
_cell_length_c [9.0439]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [KZr(AsS4)2]
_chemical_formula_sum '[K1 Zr1 As2 S8]'
_cell_volume [306.0649]
_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
[
  K  K0  1  0.0000  0.0000  0.0000  1
  Zr  Zr1  1  0.0000  0.0000  0.5000  1
  As  As2  2  0.3333  0.6667  0.7309  1
  S  S3  6  0.0134  0.6721  0.3336  1
  S  S4  2  0.3333  0.6667  0.9703  1
]