data_MgSb2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   7.68
_cell_length_c   7.68
_cell_angle_alpha   149.9
_cell_angle_beta   148.92
_cell_angle_gamma   43.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb2Te
_chemical_formula_sum   'Mg1 Sb2 Te1'
_cell_volume   116.78
_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  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.0  0.06  0.16  1.0
  Sb  Sb2  1  0.99  0.0  0.96  1.0
  Te  Te3  1  0.0  0.0  0.12  1.0

data_MgSb2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   4.11
_cell_length_c   7.68
_cell_angle_alpha   105.54
_cell_angle_beta   105.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb2Te
_chemical_formula_sum   'Mg1 Sb2 Te1'
_cell_volume   116.78
_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  0.0  0.0  0.0  1.0
  Sb  Sb1  1  0.03  0.04  0.03  1.0
  Sb  Sb2  1  0.84  0.9  0.9  1.0
  Te  Te3  1  0.88  0.88  0.88  1.0

Mg Sb Sb Te
Mg Sb Sb Te 0 2 - o - 1 3 o o o 