data_[Cu32Sn16Se48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [7.0680]
_cell_length_b [12.2439]
_cell_length_c [26.8293]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8959]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2SnSe3]
_chemical_formula_sum '[Cu32 Sn16 Se48]'
_cell_volume [2313.3298]
_cell_formula_units_Z [16]
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
[
  Cu  Cu0  4  0.1174  0.4101  0.6104  1
  Cu  Cu1  4  0.1191  0.2457  0.1098  1
  Cu  Cu2  4  0.2289  0.2541  0.4853  1
  Cu  Cu3  4  0.2312  0.9138  0.4855  1
  Cu  Cu4  4  0.3561  0.4185  0.3600  1
  Cu  Cu5  4  0.3715  0.2549  0.8605  1
  Cu  Cu6  4  0.4906  0.5908  0.2355  1
  Cu  Cu7  4  0.4984  0.0819  0.7353  1
  Sn  Sn8  4  0.1315  0.0833  0.6063  1
  Sn  Sn9  4  0.2516  0.4180  0.9808  1
  Sn  Sn10  4  0.3567  0.0737  0.3563  1
  Sn  Sn11  4  0.4838  0.2423  0.2308  1
  Se  Se12  4  0.0294  0.4010  0.3257  1
  Se  Se13  4  0.0324  0.2409  0.8313  1
  Se  Se14  4  0.1237  0.2523  0.2001  1
  Se  Se15  4  0.1590  0.9284  0.2068  1
  Se  Se16  4  0.1619  0.4288  0.7009  1
  Se  Se17  4  0.2532  0.4177  0.0814  1
  Se  Se18  4  0.2876  0.0945  0.0757  1
  Se  Se19  4  0.2884  0.2611  0.5755  1
  Se  Se20  4  0.3728  0.0835  0.4568  1
  Se  Se21  4  0.4017  0.2376  0.9508  1
  Se  Se22  4  0.4039  0.4027  0.4504  1
  Se  Se23  4  0.4969  0.5802  0.3257  1
]