data_[Sc1In1Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.9746]
_cell_length_b [3.9774]
_cell_length_c [18.5188]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ScInSe3]
_chemical_formula_sum '[Sc1 In1 Se3]'
_cell_volume [513.7264]
_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
[
  Sc  Sc0  1  0.9804  0.0000  0.4827  1
  In  In1  1  0.3697  0.5000  0.5243  1
  Se  Se2  1  0.1168  0.5000  0.4103  1
  Se  Se3  1  0.1830  0.0000  0.6003  1
  Se  Se4  1  0.6113  0.0000  0.4824  1
]