data_Ca2CoB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.96
_cell_angle_alpha   103.28
_cell_angle_beta   103.28
_cell_angle_gamma   48.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoB
_chemical_formula_sum   'Ca2 Co1 B1'
_cell_volume   82.71
_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  0.57  0.0  0.37  1.0
  Ca  Ca2  1  0.92  0.0  0.39  1.0
  Co  Co3  1  0.25  0.0  0.88  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ca2CoB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.59
_cell_length_b   4.38
_cell_length_c   5.96
_cell_angle_alpha   103.28
_cell_angle_beta   90.0
_cell_angle_gamma   114.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoB
_chemical_formula_sum   'Ca2 Co1 B1'
_cell_volume   82.71
_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  0.08  0.61  1.0
  Ca  Ca1  1  0.0  0.43  0.63  1.0
  Co  Co2  1  0.0  0.75  0.12  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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