data_LaRe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   149.58
_cell_angle_beta   126.04
_cell_angle_gamma   63.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe2B
_chemical_formula_sum   'La1 Re2 B1'
_cell_volume   64.26
_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  0.0  0.0  0.61  1.0
  Re  Re2  1  0.42  0.0  0.77  1.0
  Re  Re3  1  0.0  0.46  0.83  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_LaRe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.91
_cell_length_c   5.41
_cell_angle_alpha   116.98
_cell_angle_beta   105.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe2B
_chemical_formula_sum   'La1 Re2 B1'
_cell_volume   64.26
_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  0.39  0.39  0.39  1.0
  Re  Re1  1  0.17  0.62  0.62  1.0
  Re  Re2  1  0.65  0.23  0.65  1.0
  B  B3  1  0.0  0.0  0.0  1.0

La Re Re B
La Re Re B 0 2 o o o 0 1 o o o 0 3 o o + 1 3 + o + 2 3 o + + 