data_[Sc12Ni2Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [6.2873]
_cell_length_b [6.2873]
_cell_length_c [12.6428]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Sc6NiTe2]
_chemical_formula_sum '[Sc12 Ni2 Te4]'
_cell_volume [499.7785]
_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  8  0.1848  0.8152  0.1404  1
  Sc  Sc1  4  0.2191  0.7809  0.5000  1
  Ni  Ni2  2  0.0000  0.0000  0.0000  1
  Te  Te3  4  0.0000  0.0000  0.3276  1
]