data_Mn2IrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   144.88
_cell_angle_beta   117.56
_cell_angle_gamma   73.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2IrCl
_chemical_formula_sum   'Mn2 Ir1 Cl1'
_cell_volume   63.69
_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  0.52  0.0  0.92  1.0
  Mn  Mn3  1  0.0  0.61  0.11  1.0
  Ir  Ir1  1  0.0  0.0  0.02  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Mn2IrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.03
_cell_length_c   5.03
_cell_angle_alpha   62.44
_cell_angle_beta   72.44
_cell_angle_gamma   72.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2IrCl
_chemical_formula_sum   'Mn2 Ir1 Cl1'
_cell_volume   63.69
_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  Mn0  1  0.0  0.48  0.92  1.0
  Mn  Mn1  1  0.61  -0.0  0.5  1.0
  Ir  Ir2  1  0.0  0.0  0.02  1.0
  Cl  Cl3  1  0.0  0.0  0.0  1.0

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