data_[In4As4Se12]
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 [C2/m]
_cell_length_a [16.9146]
_cell_length_b [3.7447]
_cell_length_c [12.0104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [InAsSe3]
_chemical_formula_sum '[In4 As4 Se12]'
_cell_volume [669.1070]
_cell_formula_units_Z [4]
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  0.1573  0.5000  0.8899  1.0
  As  As1  4  0.0666  0.0000  0.2733  1.0
  Se  Se2  4  0.0693  0.0000  0.7010  1.0
  Se  Se3  4  0.1491  0.5000  0.4202  1.0
  Se  Se4  4  0.1723  0.0000  0.0650  1.0
]