data_[K1V2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  V  1.6300  1.3500  0.7775
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.8676]
_cell_length_b [3.4178]
_cell_length_c [7.9477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1093]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [K(VS2)2]
_chemical_formula_sum '[K1 V2 S4]'
_cell_volume [155.8406]
_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  0.6558  0.5000  0.5086  1.0
  V  V1  1  0.0293  0.0000  0.0023  1.0
  V  V2  1  0.4745  0.5000  0.9983  1.0
  S  S3  1  0.1135  0.5000  0.8096  1.0
  S  S4  1  0.3923  0.0000  0.1905  1.0
  S  S5  1  0.6227  0.0000  0.8361  1.0
  S  S6  1  0.8820  0.5000  0.1647  1.0
]