data_MgTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.06
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   108.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe2Ir
_chemical_formula_sum   'Mg1 Te2 Ir1'
_cell_volume   95.42
_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  0.0  1.0
  Te  Te2  1  0.16  0.03  0.62  1.0
  Te  Te3  1  0.72  0.03  0.49  1.0
  Ir  Ir0  1  0.44  0.0  0.56  1.0

data_MgTe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.59
_cell_length_c   5.39
_cell_angle_alpha   108.47
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe2Ir
_chemical_formula_sum   'Mg1 Te2 Ir1'
_cell_volume   95.42
_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  Te1  1  0.97  0.28  0.51  1.0
  Te  Te2  1  0.97  0.84  0.38  1.0
  Ir  Ir3  1  0.0  0.56  0.44  1.0

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