data_MnNi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   2.56
_cell_angle_alpha   103.57
_cell_angle_beta   103.57
_cell_angle_gamma   120.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi2Ir
_chemical_formula_sum   'Mn1 Ni2 Ir1'
_cell_volume   48.35
_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  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.64  0.16  0.13  1.0
  Ni  Ni3  1  0.64  0.84  0.13  1.0
  Ir  Ir0  1  0.48  0.0  0.0  1.0

data_MnNi2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.56
_cell_length_b   4.39
_cell_length_c   4.98
_cell_angle_alpha   115.32
_cell_angle_beta   103.57
_cell_angle_gamma   92.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNi2Ir
_chemical_formula_sum   'Mn1 Ni2 Ir1'
_cell_volume   48.35
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.29  0.16  0.8  1.0
  Ni  Ni2  1  0.97  0.84  0.48  1.0
  Ir  Ir3  1  0.0  0.0  0.48  1.0

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