data_[Pr3Tm3P3S3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Tm  1.2500  1.7500  1.0950
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9516]
_cell_length_b [3.9516]
_cell_length_c [20.8830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [PrTmPS]
_chemical_formula_sum '[Pr3 Tm3 P3 S3]'
_cell_volume [282.3972]
_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
[
  Pr  Pr0  3  0.0000  0.0000  0.1538  1
  Tm  Tm1  3  0.0000  0.0000  0.9761  1
  P  P2  3  0.0000  0.0000  0.5716  1
  S  S3  3  0.0000  0.0000  0.3908  1
]