data_[In6As2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.5797]
_cell_length_b [13.6447]
_cell_length_c [6.4585]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [In3AsSe2]
_chemical_formula_sum '[In6 As2 Se4]'
_cell_volume [403.5841]
_cell_formula_units_Z [2]
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  4  0.0000  0.3386  0.0047  1
  In  In1  2  0.0000  0.0000  0.9907  1
  As  As2  2  0.0000  0.5000  0.2615  1
  Se  Se3  4  0.0000  0.1645  0.2477  1
]