data_MgBi2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   3.41
_cell_angle_alpha   100.29
_cell_angle_beta   100.29
_cell_angle_gamma   115.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBi2Te
_chemical_formula_sum   'Mg1 Bi2 Te1'
_cell_volume   116.85
_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  Mg2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.13  0.32  0.61  1.0
  Bi  Bi1  1  0.13  0.68  0.61  1.0
  Te  Te3  1  0.39  0.0  0.0  1.0

data_MgBi2Te
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   6.35
_cell_length_c   6.35
_cell_angle_alpha   115.4
_cell_angle_beta   100.29
_cell_angle_gamma   100.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgBi2Te
_chemical_formula_sum   'Mg1 Bi2 Te1'
_cell_volume   116.85
_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
  Bi  Bi1  1  0.61  0.13  0.68  1.0
  Bi  Bi2  1  0.61  0.13  0.32  1.0
  Te  Te3  1  0.0  0.39  0.0  1.0

Mg Bi Bi Te
Mg Bi Bi Te 0 1 o o - 0 1 o o o 0 2 o - - 0 3 o o o 1 2 o o o 2 3 o + + 