data_MgSbTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSbTe2
_chemical_formula_sum   'Mg1 Sb1 Te2'
_cell_volume   118.08
_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  0.0  0.09  1.0
  Te  Te2  1  0.0  0.09  0.0  1.0
  Te  Te3  1  0.09  0.0  0.0  1.0

data_MgSbTe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.18
_cell_length_b   8.74
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   125.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgSbTe2
_chemical_formula_sum   'Mg2 Sb2 Te4'
_cell_volume   236.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Sb  Sb1  2  0.41  0.5  0.91  1.0
  Te  Te2  4  0.05  0.05  0.0  1.0

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