data_CaReB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   3.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReB2
_chemical_formula_sum   'Ca1 Re1 B2'
_cell_volume   61.29
_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  Ca2  1  0.0  0.0  0.0  1.0
  Re  Re3  1  0.07  0.07  0.78  1.0
  B  B0  1  0.0  0.07  0.62  1.0
  B  B1  1  0.07  0.0  0.95  1.0

data_CaReB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.57
_cell_length_b   4.14
_cell_length_c   4.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaReB2
_chemical_formula_sum   'Ca1 Re1 B2'
_cell_volume   61.29
_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  Ca0  1  0.0  0.0  0.0  1.0
  Re  Re1  1  0.78  0.07  0.07  1.0
  B  B2  1  0.62  -0.0  0.07  1.0
  B  B3  1  0.95  0.07  0.0  1.0

Ca Re B B
Ca Re B B 0 3 o o - 1 2 o o o 1 3 o o o 