data_CaTaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   6.82
_cell_length_c   6.82
_cell_angle_alpha   26.51
_cell_angle_beta   26.51
_cell_angle_gamma   26.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaB2
_chemical_formula_sum   'Ca1 Ta1 B2'
_cell_volume   55.79
_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  0.4  1.0
  Ta  Ta3  1  0.0  0.0  0.05  1.0
  B  B0  1  0.0  0.0  0.03  1.0
  B  B1  1  0.0  0.0  0.87  1.0

data_CaTaB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   3.13
_cell_length_c   6.82
_cell_angle_alpha   90.0
_cell_angle_beta   105.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaTaB2
_chemical_formula_sum   'Ca2 Ta2 B4'
_cell_volume   111.58
_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
  Ca  Ca0  2  0.0  0.0  0.6  1.0
  Ta  Ta1  2  0.0  0.0  0.95  1.0
  B  B2  2  0.0  0.0  0.13  1.0
  B  B3  2  0.0  0.0  0.97  1.0

Ca Ta B B