data_[Co24Sn36Se36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.4209]
_cell_length_b [12.4209]
_cell_length_c [15.1676]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Co2(SnSe)3]
_chemical_formula_sum '[Co24 Sn36 Se36]'
_cell_volume [2026.5296]
_cell_formula_units_Z [12]
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
[
  Co  Co0  18  0.0001  0.5034  0.7413  1
  Co  Co1  6  0.0000  0.0000  0.2586  1
  Sn  Sn2  18  0.0044  0.8382  0.8391  1
  Sn  Sn3  18  0.0570  0.2713  0.4430  1
  Se  Se4  18  0.0100  0.8366  0.3341  1
  Se  Se5  18  0.0557  0.4491  0.6050  1
]