data_Mn2NiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   4.5
_cell_angle_alpha   131.9
_cell_angle_beta   131.9
_cell_angle_gamma   70.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NiIr
_chemical_formula_sum   'Mn2 Ni1 Ir1'
_cell_volume   49.53
_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
  Mn  Mn2  1  0.83  0.0  0.84  1.0
  Ni  Ni3  1  0.0  0.0  0.68  1.0
  Ir  Ir0  1  0.0  0.83  0.84  1.0

data_Mn2NiIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   4.5
_cell_angle_alpha   114.05
_cell_angle_beta   114.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NiIr
_chemical_formula_sum   'Mn2 Ni1 Ir1'
_cell_volume   49.53
_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
  Mn  Mn1  1  0.84  0.0  0.0  1.0
  Ni  Ni2  1  0.68  0.68  0.68  1.0
  Ir  Ir3  1  0.0  0.84  0.0  1.0

Mn Mn Ni Ir