data_Fe2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2RuSe
_chemical_formula_sum   'Fe2 Ru1 Se1'
_cell_volume   57.24
_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
  Fe  Fe0  1  0.49  0.0  0.2  1.0
  Fe  Fe1  1  0.0  0.0  0.27  1.0
  Ru  Ru2  1  0.49  0.0  0.26  1.0
  Se  Se3  1  0.0  0.0  0.98  1.0

data_Fe2RuSe
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.76
_cell_length_b   8.28
_cell_length_c   2.76
_cell_angle_alpha   90.0
_cell_angle_beta   114.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Fe2RuSe
_chemical_formula_sum   'Fe2 Ru1 Se1'
_cell_volume   57.24
_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
  Fe  Fe0  1  0.0  0.8  0.0  1.0
  Fe  Fe1  1  0.5  0.73  0.0  1.0
  Ru  Ru2  1  0.0  0.74  0.0  1.0
  Se  Se3  1  0.5  0.02  0.0  1.0

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