data_Mn2AgPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58
_cell_length_b   2.58
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2AgPd
_chemical_formula_sum   'Mn2 Ag1 Pd1'
_cell_volume   54.32
_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  0.79  0.0  0.28  1.0
  Mn  Mn2  1  0.79  0.0  0.87  1.0
  Ag  Ag0  1  0.0  0.0  0.08  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

data_Mn2AgPd
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.58
_cell_length_b   2.58
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mn2AgPd
_chemical_formula_sum   'Mn2 Ag1 Pd1'
_cell_volume   54.37
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.79  0.0  0.28  1.0
  Mn  Mn1  1  0.79  0.0  0.87  1.0
  Ag  Ag2  1  0.0  0.0  0.08  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

Mn Mn Ag Pd
Mn Mn Ag Pd 0 2 + o o 1 3 + o + 2 3 o o o 