data_ZrMn2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   145.15
_cell_angle_beta   130.74
_cell_angle_gamma   61.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2Ru
_chemical_formula_sum   'Zr1 Mn2 Ru1'
_cell_volume   59.61
_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
  Zr  Zr3  1  0.0  0.0  0.26  1.0
  Mn  Mn0  1  0.0  0.16  0.32  1.0
  Mn  Mn1  1  0.0  0.0  0.63  1.0
  Ru  Ru2  1  0.0  0.16  0.13  1.0

data_ZrMn2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.32
_cell_length_c   5.18
_cell_angle_alpha   114.63
_cell_angle_beta   107.43
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2Ru
_chemical_formula_sum   'Zr1 Mn2 Ru1'
_cell_volume   59.61
_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
  Zr  Zr0  1  0.0  0.26  0.26  1.0
  Mn  Mn1  1  0.0  0.63  0.63  1.0
  Mn  Mn2  1  0.84  0.16  0.16  1.0
  Ru  Ru3  1  0.84  0.97  0.97  1.0

Zr Mn Mn Ru