data_La2RuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   4.63
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   104.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2RuSe
_chemical_formula_sum   'La2 Ru1 Se1'
_cell_volume   106.69
_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
  La  La0  1  0.3  0.32  0.39  1.0
  La  La1  1  0.83  0.0  0.16  1.0
  Ru  Ru2  1  0.77  0.32  0.02  1.0
  Se  Se3  1  0.27  0.0  0.88  1.0

data_La2RuSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   4.63
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   104.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2RuSe
_chemical_formula_sum   'La2 Ru1 Se1'
_cell_volume   106.69
_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
  La  La0  1  0.3  0.32  0.39  1.0
  La  La1  1  0.83  0.0  0.16  1.0
  Ru  Ru2  1  0.77  0.32  0.02  1.0
  Se  Se3  1  0.27  0.0  0.88  1.0

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