data_MnZn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   4.0
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   105.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZn2Ir
_chemical_formula_sum   'Mn1 Zn2 Ir1'
_cell_volume   56.9
_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  Mn1  1  0.58  0.0  0.84  1.0
  Zn  Zn2  1  0.07  0.0  0.01  1.0
  Zn  Zn3  1  0.14  0.0  0.33  1.0
  Ir  Ir0  1  0.8  0.0  0.45  1.0

data_MnZn2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.81
_cell_length_b   4.0
_cell_length_c   5.24
_cell_angle_alpha   90.0
_cell_angle_beta   105.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnZn2Ir
_chemical_formula_sum   'Mn1 Zn2 Ir1'
_cell_volume   56.9
_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  0.58  0.0  0.84  1.0
  Zn  Zn1  1  0.07  0.0  0.01  1.0
  Zn  Zn2  1  0.14  0.0  0.33  1.0
  Ir  Ir3  1  0.8  0.0  0.45  1.0

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