data_[Sc12Si2Te6P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Si  1.9000  1.1000  0.5400
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5472]
_cell_length_b [3.9306]
_cell_length_c [8.0948]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.4253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6SiTe3P2]
_chemical_formula_sum '[Sc12 Si2 Te6 P4]'
_cell_volume [538.1943]
_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  0.0093  0.0000  0.2312  1.0
  Sc  Sc1  4  0.1587  0.5000  0.1086  1.0
  Sc  Sc2  4  0.1769  0.5000  0.5604  1.0
  Si  Si3  2  0.0000  0.5000  0.0000  1.0
  Te  Te4  4  0.1667  0.0000  0.8328  1.0
  Te  Te5  2  0.0000  0.5000  0.5000  1.0
  P  P6  4  0.1672  0.0000  0.3352  1.0
]