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 [Pmma]
_cell_length_a [9.4272]
_cell_length_b [4.5944]
_cell_length_c [21.6573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [MgTe]
_chemical_formula_sum '[Mg6 Te6]'
_cell_volume [938.0333]
_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  4  0.0410  0.0000  0.5861  1
  Mg  Mg1  2  0.2500  0.5000  0.4037  1
  Te  Te2  4  0.0106  0.5000  0.6537  1
  Te  Te3  2  0.2500  0.0000  0.4878  1
]