data_KRe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.19
_cell_angle_alpha   111.87
_cell_angle_beta   111.87
_cell_angle_gamma   27.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRe2B
_chemical_formula_sum   'K1 Re2 B1'
_cell_volume   66.54
_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
  K  K1  1  0.36  0.0  0.4  1.0
  Re  Re2  1  0.07  0.0  0.74  1.0
  Re  Re3  1  0.65  0.0  0.05  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_KRe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.59
_cell_length_b   5.19
_cell_length_c   5.51
_cell_angle_alpha   111.87
_cell_angle_beta   103.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KRe2B
_chemical_formula_sum   'K1 Re2 B1'
_cell_volume   66.54
_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
  K  K0  1  0.0  0.4  0.36  1.0
  Re  Re1  1  0.0  0.05  0.65  1.0
  Re  Re2  1  0.0  0.74  0.07  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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