data_MnAg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.59
_cell_length_b   9.59
_cell_length_c   9.59
_cell_angle_alpha   16.78
_cell_angle_beta   16.78
_cell_angle_gamma   16.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAg2Ir
_chemical_formula_sum   'Mn1 Ag2 Ir1'
_cell_volume   63.99
_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
  Ag  Ag0  1  0.0  0.0  0.22  1.0
  Ag  Ag1  1  0.0  0.0  0.13  1.0
  Ir  Ir2  1  0.0  0.0  0.17  1.0

data_MnAg2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   2.8
_cell_length_c   9.59
_cell_angle_alpha   90.0
_cell_angle_beta   99.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnAg2Ir
_chemical_formula_sum   'Mn2 Ag4 Ir2'
_cell_volume   127.98
_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  0.0  1.0
  Ag  Ag1  2  0.0  0.0  0.78  1.0
  Ag  Ag2  2  0.0  0.0  0.87  1.0
  Ir  Ir3  2  0.0  0.0  0.83  1.0

Mn Ag Ag Ir
Mn Ag Ag Ir 0 2 o o o 1 3 o o o 2 3 o o o 