# generated using pymatgen
data_InSe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.04668525
_cell_length_b   4.04668525
_cell_length_c   25.82557387
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000000
_symmetry_Int_Tables_number   160
_chemical_formula_structural   InSe
_chemical_formula_sum   'In6 Se6'
_cell_volume   366.25154404
_cell_formula_units_Z   6
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
loop_
 _atom_type_symbol
 _atom_type_oxidation_number
  In2+  2.0
  Se2-  -2.0
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
  In2+  In0  3  0.00000000  0.00000000  0.00183013  1
  In2+  In1  3  0.00000000  0.00000000  0.11034651  1
  Se2-  Se2  3  0.00000000  0.00000000  0.61970981  1
  Se2-  Se3  3  0.00000000  0.00000000  0.82581154  1
