data_MgTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.44
_cell_length_b   4.97
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   106.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe2Ir
_chemical_formula_sum   'Mg1 Te2 Ir1'
_cell_volume   96.02
_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  0.86  0.0  0.14  1.0
  Te  Te2  1  0.95  0.48  0.42  1.0
  Te  Te3  1  0.69  0.0  0.85  1.0
  Ir  Ir0  1  0.69  0.48  0.13  1.0

data_MgTe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.54
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe2Ir
_chemical_formula_sum   'Mg1 Te2 Ir1'
_cell_volume   96.02
_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  0.14  0.86  0.0  1.0
  Te  Te1  1  0.05  0.58  0.52  1.0
  Te  Te2  1  0.31  0.15  0.0  1.0
  Ir  Ir3  1  0.31  0.87  0.52  1.0

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