data_[In9Se7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.1319]
_cell_length_b [11.7670]
_cell_length_c [19.5252]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [101.9620]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In9Se7]
_chemical_formula_sum '[In9 Se7]'
_cell_volume [1827.7622]
_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
[
  In  In0  1  0.2742  0.1680  0.6410  1
  In  In1  1  0.2803  0.6915  0.4521  1
  In  In2  1  0.3054  0.3255  0.4959  1
  In  In3  1  0.3445  0.9930  0.5322  1
  In  In4  1  0.6550  0.2548  0.4154  1
  In  In5  1  0.8266  0.7739  0.5994  1
  In  In6  1  0.8622  0.9914  0.4811  1
  In  In7  1  0.9062  0.5289  0.5386  1
  In  In8  1  0.9538  0.2806  0.5634  1
  Se  Se9  1  0.0602  0.8329  0.4756  1
  Se  Se10  1  0.1300  0.4802  0.4264  1
  Se  Se11  1  0.3589  0.1358  0.4093  1
  Se  Se12  1  0.5602  0.8380  0.4927  1
  Se  Se13  1  0.6191  0.4558  0.4524  1
  Se  Se14  1  0.9270  0.0589  0.6131  1
  Se  Se15  1  0.9365  0.1907  0.4114  1
]