data_MgSb2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   114.98
_cell_angle_beta   114.98
_cell_angle_gamma   98.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb2Te
_chemical_formula_sum   'Mg1 Sb2 Te1'
_cell_volume   107.57
_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  0.81  0.0  0.7  1.0
  Sb  Sb2  1  0.0  0.0  0.4  1.0
  Te  Te3  1  0.0  0.81  0.7  1.0

data_MgSb2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   98.93
_cell_angle_beta   114.98
_cell_angle_gamma   114.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgSb2Te
_chemical_formula_sum   'Mg1 Sb2 Te1'
_cell_volume   107.57
_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  0.4  0.4  0.4  1.0
  Sb  Sb2  1  0.7  0.89  0.7  1.0
  Te  Te3  1  0.7  0.7  0.89  1.0

Mg Sb Sb Te