data_[Sc12Te6P4Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
  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 [17.5408]
_cell_length_b [3.9351]
_cell_length_c [8.0730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6Te3P2Se]
_chemical_formula_sum '[Sc12 Te6 P4 Se2]'
_cell_volume [537.7700]
_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  0.0166  0.0000  0.2422  1.0
  Sc  Sc1  4  0.1663  0.5000  0.1223  1.0
  Sc  Sc2  4  0.1777  0.5000  0.5595  1.0
  Te  Te3  4  0.1624  0.0000  0.8351  1.0
  Te  Te4  2  0.0000  0.5000  0.5000  1.0
  P  P5  4  0.1683  0.0000  0.3363  1.0
  Se  Se6  2  0.0000  0.5000  0.0000  1.0
]