data_[Ta2P2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P4/n]
_cell_length_a [7.5780]
_cell_length_b [7.5780]
_cell_length_c [5.5975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [85]
_chemical_formula_structural [TaPS5]
_chemical_formula_sum '[Ta2 P2 S10]'
_cell_volume [321.4426]
_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
[
  Ta  Ta0  2  0.0000  0.5000  0.5882  1
  P  P1  2  0.0000  0.0000  0.5000  1
  S  S2  8  0.0771  0.2003  0.7294  1
  S  S3  2  0.0000  0.5000  0.2037  1
]