data_[Sc1Te1Cl2]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.5666]
_cell_length_b [3.5666]
_cell_length_c [8.2589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [ScTeCl2]
_chemical_formula_sum '[Sc1 Te1 Cl2]'
_cell_volume [105.0581]
_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  0.0000  0.0000  0.3947  1
  Te  Te1  1  0.5000  0.5000  0.6981  1
  Cl  Cl2  1  0.0000  0.0000  0.1057  1
  Cl  Cl3  1  0.5000  0.5000  0.3014  1
]