data_[Cr3Pb3Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7043]
_cell_length_b [3.7043]
_cell_length_c [23.5579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CrPbSe2]
_chemical_formula_sum '[Cr3 Pb3 Se6]'
_cell_volume [279.9462]
_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
[
  Cr  Cr0  3  0.0000  0.0000  0.6661  1.0
  Pb  Pb1  3  0.0000  0.0000  0.5006  1.0
  Se  Se2  3  0.0000  0.0000  0.0590  1.0
  Se  Se3  3  0.0000  0.0000  0.2743  1.0
]