data_La2FeRe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   5.32
_cell_angle_alpha   137.85
_cell_angle_beta   120.55
_cell_angle_gamma   75.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2FeRe
_chemical_formula_sum   'La2 Fe1 Re1'
_cell_volume   85.02
_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  La1  1  0.91  0.0  0.84  1.0
  La  La2  1  0.0  0.64  0.37  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.0  0.0  0.21  1.0

data_La2FeRe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   5.28
_cell_length_c   5.32
_cell_angle_alpha   119.72
_cell_angle_beta   111.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2FeRe
_chemical_formula_sum   'La2 Fe1 Re1'
_cell_volume   85.02
_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  0.08  0.16  0.08  1.0
  La  La1  1  0.63  0.27  0.27  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.79  0.79  0.79  1.0

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