data_Mg2SiTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.55
_cell_length_b   6.55
_cell_length_c   6.55
_cell_angle_alpha   146.44
_cell_angle_beta   143.45
_cell_angle_gamma   50.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SiTe
_chemical_formula_sum   'Mg2 Si1 Te1'
_cell_volume   92.21
_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  0.77  1.0
  Mg  Mg1  1  0.0  0.05  0.33  1.0
  Si  Si2  1  0.0  0.0  0.1  1.0
  Te  Te3  1  0.89  0.0  0.52  1.0

data_Mg2SiTe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   4.11
_cell_length_c   6.55
_cell_angle_alpha   108.27
_cell_angle_beta   106.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SiTe
_chemical_formula_sum   'Mg2 Si1 Te1'
_cell_volume   92.21
_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  0.23  0.23  0.23  1.0
  Mg  Mg1  1  0.67  0.73  0.73  1.0
  Si  Si2  1  0.9  0.9  0.9  1.0
  Te  Te3  1  0.37  0.48  0.37  1.0

Mg Mg Si Te
Mg Mg Si Te 0 3 - o o 1 2 o o o 