data_[Mg1Al2Te1Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.8926]
_cell_length_b [5.9730]
_cell_length_c [6.8443]
_cell_angle_alpha [113.9414]
_cell_angle_beta [114.4216]
_cell_angle_gamma [91.4064]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgAl2TeSe3]
_chemical_formula_sum '[Mg1 Al2 Te1 Se3]'
_cell_volume [195.0427]
_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  0.0182  0.9956  0.0096  1
  Al  Al1  1  0.2363  0.7352  0.4905  1
  Al  Al2  1  0.4952  0.5123  0.0052  1
  Te  Te3  1  0.6123  0.1367  0.7205  1
  Se  Se4  1  0.1275  0.6055  0.7404  1
  Se  Se5  1  0.3909  0.4011  0.2677  1
  Se  Se6  1  0.8695  0.8636  0.2662  1
]