data_Mn2ZnRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   130.9
_cell_angle_beta   130.9
_cell_angle_gamma   71.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2ZnRu
_chemical_formula_sum   'Mn2 Zn1 Ru1'
_cell_volume   52.28
_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  0.89  0.0  0.84  1.0
  Mn  Mn1  1  0.0  0.89  0.84  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.0  0.67  1.0

data_Mn2ZnRu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   125.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn2ZnRu
_chemical_formula_sum   'Mn4 Zn2 Ru2'
_cell_volume   104.55
_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  4  0.11  0.06  0.05  1.0
  Zn  Zn1  2  0.0  0.0  0.0  1.0
  Ru  Ru2  2  0.33  0.0  0.33  1.0

Mn Mn Zn Ru
Mn Mn Zn Ru 0 1 + - o 0 2 + o + 0 3 + o o 1 2 o + + 1 3 o + o 