data_[Ca4Zr8S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7334]
_cell_length_b [12.1245]
_cell_length_c [13.0485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca(ZrS2)2]
_chemical_formula_sum '[Ca4 Zr8 S16]'
_cell_volume [590.6418]
_cell_formula_units_Z [4]
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
[
  Ca  Ca0  4  0.0000  0.3832  0.2500  1.0
  Zr  Zr1  8  0.0000  0.1274  0.0626  1.0
  S  S2  8  0.0000  0.2276  0.6167  1.0
  S  S3  4  0.0000  0.0535  0.2500  1.0
  S  S4  4  0.0000  0.5000  0.0000  1.0
]