data_MnRu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   3.92
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   104.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRu2Se
_chemical_formula_sum   'Mn1 Ru2 Se1'
_cell_volume   55.71
_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  0.06  0.0  0.73  1.0
  Ru  Ru1  1  0.49  0.96  0.92  1.0
  Ru  Ru2  1  0.44  0.0  0.26  1.0
  Se  Se3  1  0.35  0.96  0.59  1.0

data_MnRu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   3.92
_cell_length_c   5.17
_cell_angle_alpha   90.0
_cell_angle_beta   104.99
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnRu2Se
_chemical_formula_sum   'Mn1 Ru2 Se1'
_cell_volume   55.71
_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  0.06  0.0  0.73  1.0
  Ru  Ru1  1  0.44  0.0  0.26  1.0
  Ru  Ru2  1  0.49  0.96  0.92  1.0
  Se  Se3  1  0.35  0.96  0.59  1.0

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