data_LaYRe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18
_cell_length_b   3.18
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaYRe2
_chemical_formula_sum   'La1 Y1 Re2'
_cell_volume   91.18
_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  0.59  0.59  0.25  1.0
  Y  Y3  1  0.0  0.0  0.92  1.0
  Re  Re1  1  0.0  0.0  0.49  1.0
  Re  Re2  1  0.59  0.59  0.84  1.0

data_LaYRe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   9.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaYRe2
_chemical_formula_sum   'La2 Y2 Re4'
_cell_volume   182.36
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.09  0.5  0.25  1.0
  Y  Y1  2  0.0  0.0  0.92  1.0
  Re  Re2  2  0.0  0.0  0.49  1.0
  Re  Re3  2  0.09  0.5  0.84  1.0

La Y Re Re
La Y Re Re 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 0 + o o 0 0 o + o 0 1 + + - 1 3 - - o 1 3 - o o 1 3 o - o 2 3 - - o 2 2 + o o 2 2 o + o 