data_[Mg6Te3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3953]
_cell_length_b [4.3953]
_cell_length_c [19.8414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg2Te]
_chemical_formula_sum '[Mg6 Te3]'
_cell_volume [331.9537]
_cell_formula_units_Z [3]
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  0.0000  0.0000  0.0765  1
  Mg  Mg1  2  0.3333  0.6667  0.5812  1
  Mg  Mg2  2  0.3333  0.6667  0.7245  1
  Te  Te3  2  0.3333  0.6667  0.8618  1
  Te  Te4  1  0.0000  0.0000  0.5000  1
]