data_[Mg6Te6]
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 [P2_1/m]
_cell_length_a [7.1839]
_cell_length_b [5.5517]
_cell_length_c [10.0765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.5197]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgTe]
_chemical_formula_sum '[Mg6 Te6]'
_cell_volume [385.2878]
_cell_formula_units_Z [6]
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  0.1016  0.2500  0.8986  1
  Mg  Mg1  2  0.1165  0.7500  0.5929  1
  Mg  Mg2  2  0.4468  0.2500  0.3338  1
  Te  Te3  2  0.0424  0.2500  0.1794  1
  Te  Te4  2  0.2949  0.2500  0.5939  1
  Te  Te5  2  0.4924  0.2500  0.0382  1
]