data_Mg5Te3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.16
_cell_length_b   8.16
_cell_length_c   7.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Te3
_chemical_formula_sum   'Mg10 Te6'
_cell_volume   442.18
_cell_formula_units_Z   2
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  0.08  0.35  0.84  1.0
  Mg  Mg1  1  0.0  0.71  0.0  1.0
  Mg  Mg2  1  0.0  0.71  0.84  1.0
  Mg  Mg3  1  0.08  0.35  0.0  1.0
  Mg  Mg4  1  0.77  0.6  0.76  1.0
  Mg  Mg5  1  0.15  0.47  0.92  1.0
  Mg  Mg6  1  0.85  0.47  0.76  1.0
  Mg  Mg7  1  0.46  0.0  0.76  1.0
  Mg  Mg8  1  0.69  0.0  0.92  1.0
  Mg  Mg9  1  0.23  0.6  0.92  1.0
  Te  Te10  1  0.21  0.1  0.76  1.0
  Te  Te11  1  0.71  0.96  0.92  1.0
  Te  Te12  1  0.29  0.96  0.76  1.0
  Te  Te13  1  0.59  0.0  0.76  1.0
  Te  Te14  1  0.57  0.0  0.92  1.0
  Te  Te15  1  0.79  0.1  0.92  1.0

data_Mg5Te3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.67
_cell_length_b   8.16
_cell_length_c   8.16
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Te3
_chemical_formula_sum   'Mg10 Te6'
_cell_volume   442.18
_cell_formula_units_Z   2
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  0.71  1.0
  Mg  Mg1  1  0.0  0.08  0.35  1.0
  Mg  Mg2  1  0.76  0.46  0.0  1.0
  Mg  Mg3  1  0.76  0.77  0.6  1.0
  Mg  Mg4  1  0.76  0.85  0.47  1.0
  Mg  Mg5  1  0.84  0.0  0.71  1.0
  Mg  Mg6  1  0.84  0.08  0.35  1.0
  Mg  Mg7  1  0.92  0.15  0.47  1.0
  Mg  Mg8  1  0.92  0.23  0.6  1.0
  Mg  Mg9  1  0.92  0.69  0.0  1.0
  Te  Te10  1  0.76  0.21  0.1  1.0
  Te  Te11  1  0.76  0.29  0.96  1.0
  Te  Te12  1  0.76  0.59  0.0  1.0
  Te  Te13  1  0.92  0.57  0.0  1.0
  Te  Te14  1  0.92  0.71  0.96  1.0
  Te  Te15  1  0.92  0.79  0.1  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Te Te Te Te Te Te
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Te Te Te Te Te Te 0 5 o o o 1 2 o o - 2 4 - o o 3 5 o o - 4 6 o o o 5 9 o o o 7 13 o o o 7 12 o - o 8 11 o - o 8 14 o o o 8 15 o o o 10 12 o - o 