data_MnAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.74
_cell_length_b   9.74
_cell_length_c   9.74
_cell_angle_alpha   17.12
_cell_angle_beta   17.12
_cell_angle_gamma   17.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAs2Ir
_chemical_formula_sum   'Mn1 As2 Ir1'
_cell_volume   69.81
_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  0.05  1.0
  As  As0  1  0.0  0.0  0.17  1.0
  As  As1  1  0.0  0.0  0.18  1.0
  Ir  Ir2  1  0.0  0.0  0.54  1.0

data_MnAs2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.02
_cell_length_b   2.9
_cell_length_c   9.74
_cell_angle_alpha   90.0
_cell_angle_beta   99.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnAs2Ir
_chemical_formula_sum   'Mn2 As4 Ir2'
_cell_volume   139.61
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.95  1.0
  As  As1  2  0.0  0.0  0.82  1.0
  As  As2  2  0.0  0.0  0.83  1.0
  Ir  Ir3  2  0.0  0.0  0.46  1.0

Mn As As Ir