data_[Sc2Ni4Te6]
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 [P2_1/m]
_cell_length_a [7.1837]
_cell_length_b [3.9623]
_cell_length_c [10.3673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.1857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScNi2Te3]
_chemical_formula_sum '[Sc2 Ni4 Te6]'
_cell_volume [288.4438]
_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  2  0.2119  0.2500  0.6921  1.0
  Ni  Ni1  2  0.0406  0.2500  0.4269  1.0
  Ni  Ni2  2  0.4104  0.7500  0.9064  1.0
  Te  Te3  2  0.0448  0.7500  0.8297  1.0
  Te  Te4  2  0.2630  0.7500  0.4773  1.0
  Te  Te5  2  0.4027  0.7500  0.1466  1.0
]