data_[Zr2Sc6S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [6.4193]
_cell_length_b [7.3919]
_cell_length_c [6.3870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4513]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ZrSc3S4]
_chemical_formula_sum '[Zr2 Sc6 S8]'
_cell_volume [285.7715]
_cell_formula_units_Z [2]
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  2  0.0000  0.1086  0.2500  1
  Sc  Sc1  2  0.0000  0.3605  0.7500  1
  Sc  Sc2  2  0.5000  0.1167  0.7500  1
  Sc  Sc3  2  0.5000  0.3716  0.2500  1
  S  S4  4  0.2479  0.3766  0.4990  1
  S  S5  4  0.2587  0.1303  0.0040  1
]