data_CaTaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   2.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaB2
_chemical_formula_sum   'Ca1 Ta1 B2'
_cell_volume   53.78
_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  0.0  1.0
  Ta  Ta3  1  0.13  0.0  0.0  1.0
  B  B0  1  0.57  0.41  0.35  1.0
  B  B1  1  0.57  0.59  0.35  1.0

data_CaTaB2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.7
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaTaB2
_chemical_formula_sum   'Ca1 Ta1 B2'
_cell_volume   53.79
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.0  0.13  1.0
  B  B2  2  0.35  0.41  0.57  1.0

Ca Ta B B
Ca Ta B B 0 1 o o o 2 3 o o o 