data_MgTeMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTeMo2
_chemical_formula_sum   'Mg1 Te1 Mo2'
_cell_volume   73.29
_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
  Te  Te3  1  0.0  0.0  0.94  1.0
  Mo  Mo1  1  0.76  0.76  0.26  1.0
  Mo  Mo2  1  0.76  0.76  0.63  1.0

data_MgTeMo2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTeMo2
_chemical_formula_sum   'Mg2 Te2 Mo4'
_cell_volume   146.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.0  1.0
  Te  Te1  2  0.0  0.0  0.94  1.0
  Mo  Mo2  2  0.26  0.5  0.26  1.0
  Mo  Mo3  2  0.26  0.5  0.63  1.0

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