data_[Sc2Te2Cl2]
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 [P3m1]
_cell_length_a [3.9362]
_cell_length_b [3.9362]
_cell_length_c [13.7813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ScTeCl]
_chemical_formula_sum '[Sc2 Te2 Cl2]'
_cell_volume [184.9177]
_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  1  0.3333  0.6667  0.7237  1
  Sc  Sc1  1  0.6667  0.3333  0.2001  1
  Te  Te2  1  0.0000  0.0000  0.6012  1
  Te  Te3  1  0.3333  0.6667  0.3225  1
  Cl  Cl4  1  0.0000  0.0000  0.0929  1
  Cl  Cl5  1  0.6667  0.3333  0.8308  1
]