data_LaRuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRuSe2
_chemical_formula_sum   'La1 Ru1 Se2'
_cell_volume   88.79
_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  0.95  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.95  0.75  0.02  1.0
  Se  Se3  1  0.95  0.25  0.02  1.0

data_LaRuSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   103.45
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRuSe2
_chemical_formula_sum   'La1 Ru1 Se2'
_cell_volume   88.79
_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  0.0  0.95  0.0  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.02  0.95  0.25  1.0
  Se  Se3  1  0.02  0.95  0.75  1.0

La Ru Se Se