data_[Cr7Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.7994]
_cell_length_b [9.8881]
_cell_length_c [20.1512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [98.1047]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr7Se12]
_chemical_formula_sum '[Cr7 Se12]'
_cell_volume [1341.2876]
_cell_formula_units_Z [1]
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  1  0.0029  0.5742  0.5297  1
  Cr  Cr1  1  0.2610  0.0248  0.4577  1
  Cr  Cr2  1  0.4187  0.6846  0.5028  1
  Cr  Cr3  1  0.4555  0.9272  0.5607  1
  Cr  Cr4  1  0.4579  0.3876  0.5048  1
  Cr  Cr5  1  0.6641  0.1148  0.5058  1
  Cr  Cr6  1  0.8519  0.3670  0.4350  1
  Se  Se7  1  0.0531  0.9783  0.3583  1
  Se  Se8  1  0.1211  0.8230  0.5337  1
  Se  Se9  1  0.2022  0.4974  0.4345  1
  Se  Se10  1  0.3085  0.5204  0.5979  1
  Se  Se11  1  0.3296  0.1508  0.5627  1
  Se  Se12  1  0.5117  0.2365  0.4079  1
  Se  Se13  1  0.5379  0.8977  0.4415  1
  Se  Se14  1  0.5744  0.7384  0.6140  1
  Se  Se15  1  0.7114  0.5854  0.4510  1
  Se  Se16  1  0.7706  0.0070  0.6073  1
  Se  Se17  1  0.7959  0.3451  0.5584  1
  Se  Se18  1  0.9716  0.1398  0.4363  1
]