data_MnRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   3.68
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRu2Se
_chemical_formula_sum   'Mn1 Ru2 Se1'
_cell_volume   56.17
_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  0.0  0.0  0.2  1.0
  Ru  Ru1  1  0.43  0.84  0.11  1.0
  Ru  Ru2  1  0.0  0.0  0.43  1.0
  Se  Se3  1  0.43  0.84  0.6  1.0

data_MnRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   3.68
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRu2Se
_chemical_formula_sum   'Mn1 Ru2 Se1'
_cell_volume   56.17
_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  0.0  0.0  0.2  1.0
  Ru  Ru1  1  0.0  0.0  0.43  1.0
  Ru  Ru2  1  0.43  0.84  0.11  1.0
  Se  Se3  1  0.43  0.84  0.6  1.0

Mn Ru Ru Se
Mn Ru Ru Se 0 1 o - o 0 2 o o o 2 3 o - o 2 3 - - o 