data_MnTeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTeIr2
_chemical_formula_sum   'Mn1 Te1 Ir2'
_cell_volume   67.88
_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
  Mn  Mn2  1  0.0  0.0  0.11  1.0
  Te  Te3  1  0.08  0.0  0.79  1.0
  Ir  Ir0  1  0.0  0.0  0.52  1.0
  Ir  Ir1  1  0.08  0.0  0.66  1.0

data_MnTeIr2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   7.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnTeIr2
_chemical_formula_sum   'Mn1 Te1 Ir2'
_cell_volume   67.9
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mn  Mn0  1  0.0  0.0  0.11  1.0
  Te  Te1  1  0.08  0.0  0.79  1.0
  Ir  Ir2  1  0.0  0.0  0.52  1.0
  Ir  Ir3  1  0.08  0.0  0.66  1.0

Mn Te Ir Ir
Mn Te Ir Ir 0 0 o + o 0 0 + o o 0 1 o o - 0 2 o o o 1 3 o o o 2 3 o o o 