data_[Ta3P6S18]
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 [R3]
_cell_length_a [6.0632]
_cell_length_b [6.0632]
_cell_length_c [20.9741]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ta(PS3)2]
_chemical_formula_sum '[Ta3 P6 S18]'
_cell_volume [667.7659]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.3387  1.0
  P  P1  3  0.0000  0.0000  0.6153  1.0
  P  P2  3  0.0000  0.0000  0.7198  1.0
  S  S3  9  0.0014  0.3268  0.4072  1.0
  S  S4  9  0.0111  0.6375  0.9234  1.0
]