data_CoRe2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoRe2B
_chemical_formula_sum   'Co1 Re2 B1'
_cell_volume   49.15
_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
  Co  Co1  1  0.0  0.0  0.58  1.0
  Re  Re2  1  0.54  0.0  0.64  1.0
  Re  Re3  1  0.54  0.0  0.51  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_CoRe2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.71
_cell_length_b   2.71
_cell_length_c   7.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoRe2B
_chemical_formula_sum   'Co1 Re2 B1'
_cell_volume   49.15
_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
  Co  Co0  1  0.0  0.0  0.58  1.0
  Re  Re1  1  0.54  0.0  0.51  1.0
  Re  Re2  1  0.54  0.0  0.64  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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