data_[Zr8P2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0182]
_cell_length_b [3.6978]
_cell_length_c [7.4050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.9807]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr4PS5]
_chemical_formula_sum '[Zr8 P2 S10]'
_cell_volume [429.0590]
_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  4  0.0009  0.0000  0.2443  1.0
  Zr  Zr1  4  0.1650  0.5000  0.0841  1.0
  P  P2  2  0.0000  0.5000  0.0000  1.0
  S  S3  4  0.1648  0.0000  0.3238  1.0
  S  S4  4  0.1689  0.0000  0.8286  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
]