data_Ta2CoB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   127.06
_cell_angle_beta   127.06
_cell_angle_gamma   78.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CoB
_chemical_formula_sum   'Ta2 Co1 B1'
_cell_volume   53.14
_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
  Ta  Ta2  1  0.0  0.97  0.71  1.0
  Ta  Ta3  1  0.97  0.0  0.71  1.0
  Co  Co1  1  0.0  0.0  0.43  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ta2CoB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.57
_cell_length_b   5.57
_cell_length_c   4.42
_cell_angle_alpha   90.0
_cell_angle_beta   129.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2CoB
_chemical_formula_sum   'Ta4 Co2 B2'
_cell_volume   106.27
_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
  Ta  Ta0  4  0.27  0.02  0.25  1.0
  Co  Co1  2  0.07  0.5  0.57  1.0
  B  B2  2  0.0  0.0  0.0  1.0

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