data_[Mg4Sc2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1475]
_cell_length_b [4.2134]
_cell_length_c [11.5307]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Mg2ScTe3]
_chemical_formula_sum '[Mg4 Sc2 Te6]'
_cell_volume [393.8782]
_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
[
  Mg  Mg0  2  0.0715  0.2500  0.9117  1
  Mg  Mg1  2  0.3749  0.7500  0.4226  1
  Sc  Sc2  2  0.2209  0.2500  0.2066  1
  Te  Te3  2  0.0425  0.7500  0.3276  1
  Te  Te4  2  0.2710  0.7500  0.0253  1
  Te  Te5  2  0.4484  0.7500  0.6687  1
]