data_[Mg12Te9Se3]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.5116]
_cell_length_b [4.5116]
_cell_length_c [44.2988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Mg4Te3Se]
_chemical_formula_sum '[Mg12 Te9 Se3]'
_cell_volume [780.8897]
_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  3  0.0000  0.0000  0.1890  1
  Mg  Mg1  3  0.0000  0.0000  0.4361  1
  Mg  Mg2  3  0.0000  0.0000  0.6832  1
  Mg  Mg3  3  0.0000  0.0000  0.9420  1
  Te  Te4  3  0.0000  0.0000  0.2525  1
  Te  Te5  3  0.0000  0.0000  0.4997  1
  Te  Te6  3  0.0000  0.0000  0.7468  1
  Se  Se7  3  0.0000  0.0000  0.0006  1
]