data_[Mg1Sb4Te7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3311]
_cell_length_b [4.3311]
_cell_length_c [24.4145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [MgSb4Te7]
_chemical_formula_sum '[Mg1 Sb4 Te7]'
_cell_volume [396.6235]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Sb  Sb1  2  0.3333  0.6667  0.6512  1
  Sb  Sb2  2  0.3333  0.6667  0.9186  1
  Te  Te3  2  0.0000  0.0000  0.2801  1
  Te  Te4  2  0.3333  0.6667  0.1513  1
  Te  Te5  2  0.3333  0.6667  0.4325  1
  Te  Te6  1  0.0000  0.0000  0.0000  1
]