data_MnAg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.1
_cell_angle_alpha   135.47
_cell_angle_beta   135.47
_cell_angle_gamma   64.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnAg2Ir
_chemical_formula_sum   'Mn1 Ag2 Ir1'
_cell_volume   64.36
_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  0.93  0.0  0.15  1.0
  Ag  Ag1  1  0.0  0.93  0.15  1.0
  Ir  Ir2  1  0.0  0.0  0.31  1.0

data_MnAg2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.47
_cell_length_b   5.47
_cell_length_c   5.1
_cell_angle_alpha   90.0
_cell_angle_beta   122.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnAg2Ir
_chemical_formula_sum   'Mn2 Ag4 Ir2'
_cell_volume   128.73
_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  4  0.31  0.47  0.78  1.0
  Ir  Ir2  2  0.19  0.5  0.69  1.0

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