data_LaRe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   144.33
_cell_angle_beta   124.42
_cell_angle_gamma   67.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe2B
_chemical_formula_sum   'La1 Re2 B1'
_cell_volume   67.07
_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  0.43  0.87  1.0
  Re  Re2  1  0.0  0.0  0.2  1.0
  Re  Re3  1  0.6  0.0  0.62  1.0
  B  B0  1  0.0  0.0  0.95  1.0

data_LaRe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.86
_cell_length_c   5.21
_cell_angle_alpha   117.79
_cell_angle_beta   107.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaRe2B
_chemical_formula_sum   'La1 Re2 B1'
_cell_volume   67.07
_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  0.57  0.44  0.44  1.0
  Re  Re1  1  0.0  0.2  0.2  1.0
  Re  Re2  1  0.0  0.62  0.03  1.0
  B  B3  1  0.0  0.95  0.95  1.0

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