data_CaReB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   148.37
_cell_angle_beta   148.37
_cell_angle_gamma   45.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReB
_chemical_formula_sum   'Ca1 Re1 B1'
_cell_volume   48.59
_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
  Ca  Ca1  1  0.0  0.0  0.97  1.0
  Re  Re2  1  0.0  0.0  0.08  1.0
  B  B0  1  0.0  0.0  0.68  1.0

data_CaReB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.33
_cell_length_b   4.33
_cell_length_c   5.62
_cell_angle_alpha   90.0
_cell_angle_beta   112.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaReB
_chemical_formula_sum   'Ca2 Re2 B2'
_cell_volume   97.18
_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
  Ca  Ca0  2  0.47  0.5  0.97  1.0
  Re  Re1  2  0.08  0.0  0.08  1.0
  B  B2  2  0.18  0.5  0.68  1.0

Ca Re B