data_MgCdTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   10.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCdTe2
_chemical_formula_sum   'Mg1 Cd1 Te2'
_cell_volume   109.83
_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  Mg1  1  0.0  0.0  0.72  1.0
  Cd  Cd0  1  0.04  0.0  0.89  1.0
  Te  Te2  1  0.04  0.0  0.6  1.0
  Te  Te3  1  0.0  0.0  0.32  1.0

data_MgCdTe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.3
_cell_length_c   10.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCdTe2
_chemical_formula_sum   'Mg1 Cd1 Te2'
_cell_volume   109.83
_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  0.72  1.0
  Cd  Cd1  1  0.04  0.0  0.89  1.0
  Te  Te2  1  0.0  0.0  0.32  1.0
  Te  Te3  1  0.04  0.0  0.6  1.0

Mg Cd Te Te
Mg Cd Te Te 0 2 o o o 0 1 o o o 2 3 o o o 3 3 o + o 3 3 + o o 