data_CaCoB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.66
_cell_length_b   3.72
_cell_length_c   4.17
_cell_angle_alpha   90.0
_cell_angle_beta   99.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoB2
_chemical_formula_sum   'Ca1 Co1 B2'
_cell_volume   40.76
_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  0.95  0.0  0.98  1.0
  Co  Co3  1  0.08  0.86  0.25  1.0
  B  B0  1  0.92  0.0  0.07  1.0
  B  B1  1  0.04  0.86  0.99  1.0

data_CaCoB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   3.72
_cell_length_c   4.17
_cell_angle_alpha   90.0
_cell_angle_beta   99.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoB2
_chemical_formula_sum   'Ca1 Co1 B2'
_cell_volume   40.76
_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  0.95  0.0  0.98  1.0
  Co  Co1  1  0.08  0.86  0.25  1.0
  B  B2  1  0.04  0.86  0.99  1.0
  B  B3  1  0.92  0.0  0.07  1.0

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