data_[Ce3Tm3P3Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Tm  1.2500  1.7500  1.0950
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0521]
_cell_length_b [4.0521]
_cell_length_c [20.2789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CeTmPSe]
_chemical_formula_sum '[Ce3 Tm3 P3 Se3]'
_cell_volume [288.3568]
_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
[
  Ce  Ce0  3  0.0000  0.0000  0.0064  1.0
  Tm  Tm1  3  0.0000  0.0000  0.4936  1.0
  P  P2  3  0.0000  0.0000  0.7544  1.0
  Se  Se3  3  0.0000  0.0000  0.2456  1.0
]