data_CaTaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   120.81
_cell_angle_beta   109.74
_cell_angle_gamma   98.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaB2
_chemical_formula_sum   'Ca1 Ta1 B2'
_cell_volume   60.53
_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  0.0  0.0  0.83  1.0
  B  B0  1  0.14  0.0  0.96  1.0
  B  B1  1  0.0  0.5  0.87  1.0

data_CaTaB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.29
_cell_length_b   4.34
_cell_length_c   4.34
_cell_angle_alpha   70.26
_cell_angle_beta   60.41
_cell_angle_gamma   60.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTaB2
_chemical_formula_sum   'Ca1 Ta1 B2'
_cell_volume   60.53
_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  0.0  0.0  1.0
  Ta  Ta1  1  0.83  -0.0  0.17  1.0
  B  B2  1  0.82  0.14  0.04  1.0
  B  B3  1  0.87  -0.0  0.63  1.0

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