data_MgTaTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   4.92
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaTe2
_chemical_formula_sum   'Mg1 Ta1 Te2'
_cell_volume   87.53
_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
  Ta  Ta1  1  0.0  0.46  0.53  1.0
  Te  Te2  1  0.76  0.46  0.0  1.0
  Te  Te3  1  0.76  0.0  0.53  1.0

data_MgTaTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.51
_cell_length_b   4.92
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTaTe2
_chemical_formula_sum   'Mg1 Ta1 Te2'
_cell_volume   87.53
_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
  Ta  Ta1  1  0.0  0.46  0.53  1.0
  Te  Te2  1  0.76  0.0  0.53  1.0
  Te  Te3  1  0.76  0.46  0.0  1.0

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