data_MgTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13
_cell_length_b   7.76
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe3
_chemical_formula_sum   'Mg4 Te12'
_cell_volume   512.88
_cell_formula_units_Z   4
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  0.81  0.94  0.9  1.0
  Mg  Mg1  1  0.25  0.82  0.84  1.0
  Mg  Mg2  1  0.87  0.94  0.29  1.0
  Mg  Mg3  1  0.32  0.82  0.23  1.0
  Te  Te4  1  0.15  0.94  0.61  1.0
  Te  Te5  1  0.91  0.82  0.68  1.0
  Te  Te6  1  0.22  0.94  0.45  1.0
  Te  Te7  1  0.98  0.82  0.52  1.0
  Te  Te8  1  0.51  0.15  0.28  1.0
  Te  Te9  1  0.68  0.61  0.21  1.0
  Te  Te10  1  0.44  0.73  0.92  1.0
  Te  Te11  1  0.62  0.03  0.86  1.0
  Te  Te12  1  0.62  0.61  0.86  1.0
  Te  Te13  1  0.44  0.15  0.92  1.0
  Te  Te14  1  0.68  0.03  0.21  1.0
  Te  Te15  1  0.51  0.73  0.28  1.0

data_MgTe3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   7.76
_cell_length_b   8.13
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MgTe3
_chemical_formula_sum   'Mg4 Te12'
_cell_volume   512.88
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.06  0.25  0.34  1.0
  Mg  Mg1  2  0.06  0.31  0.73  1.0
  Te  Te2  2  0.06  0.59  0.05  1.0
  Te  Te3  2  0.06  0.65  0.89  1.0
  Te  Te4  2  0.15  0.06  0.29  1.0
  Te  Te5  2  0.15  0.12  0.64  1.0
  Te  Te6  2  0.27  0.88  0.36  1.0
  Te  Te7  2  0.27  0.94  0.71  1.0

Mg Mg Mg Mg Te Te Te Te Te Te Te Te Te Te Te Te