data_[In2Te2Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.2297]
_cell_length_b [7.5902]
_cell_length_c [18.6634]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [96.3047]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [In2Te2Se]
_chemical_formula_sum '[In2 Te2 Se1]'
_cell_volume [595.5548]
_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  0.1867  0.5955  0.5196  1
  In  In1  1  0.6254  0.2126  0.4735  1
  Te  Te2  1  0.1597  0.3680  0.3921  1
  Te  Te3  1  0.6802  0.8740  0.5264  1
  Se  Se4  1  0.6854  0.4268  0.5884  1
]