data_MnCo2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.55
_cell_length_b   2.55
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCo2Ir
_chemical_formula_sum   'Mn1 Co2 Ir1'
_cell_volume   49.73
_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  Mn3  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.35  0.0  0.03  1.0
  Co  Co1  1  0.35  0.0  0.49  1.0
  Ir  Ir2  1  0.0  0.0  0.26  1.0

data_MnCo2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.55
_cell_length_b   2.55
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCo2Ir
_chemical_formula_sum   'Mn1 Co2 Ir1'
_cell_volume   49.73
_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
  Co  Co1  1  0.35  0.0  0.03  1.0
  Co  Co2  1  0.35  0.0  0.49  1.0
  Ir  Ir3  1  0.0  0.0  0.26  1.0

Mn Co Co Ir
Mn Co Co Ir 0 1 o o o 0 3 o o o 1 3 + o o 1 3 o o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o o 2 3 + o o 3 3 + + o 3 3 o + o 3 3 + o o 