data_[Sm6Tl3P3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9746]
_cell_length_b [3.9746]
_cell_length_c [24.8972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Sm2TlP]
_chemical_formula_sum '[Sm6 Tl3 P3]'
_cell_volume [340.6149]
_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
[
  Sm  Sm0  3  0.0000  0.0000  0.7327  1
  Sm  Sm1  3  0.0000  0.0000  0.9345  1
  Tl  Tl2  3  0.0000  0.0000  0.5001  1
  P  P3  3  0.0000  0.0000  0.3327  1
]