data_[Sc12In2P4Se6]
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
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.9588]
_cell_length_b [3.8240]
_cell_length_c [7.9212]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4721]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6InP2Se3]
_chemical_formula_sum '[Sc12 In2 P4 Se6]'
_cell_volume [499.5566]
_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
[
  Sc  Sc0  4  0.0065  0.0000  0.2684  1.0
  Sc  Sc1  4  0.1733  0.5000  0.1067  1.0
  Sc  Sc2  4  0.1739  0.5000  0.5706  1.0
  In  In3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1679  0.0000  0.3364  1.0
  Se  Se5  4  0.1644  0.0000  0.8316  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]