data_BaCaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.97
_cell_length_b   7.97
_cell_length_c   7.97
_cell_angle_alpha   28.16
_cell_angle_beta   28.16
_cell_angle_gamma   28.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaB2
_chemical_formula_sum   'Ba1 Ca1 B2'
_cell_volume   99.64
_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
  Ba  Ba2  1  0.0  0.0  0.48  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.93  1.0
  B  B1  1  0.0  0.0  0.02  1.0

data_BaCaB2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.72
_cell_length_b   3.88
_cell_length_c   7.97
_cell_angle_alpha   90.0
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaCaB2
_chemical_formula_sum   'Ba2 Ca2 B4'
_cell_volume   199.29
_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
  Ba  Ba0  2  -0.0  0.0  0.52  1.0
  Ca  Ca1  2  0.0  0.0  0.0  1.0
  B  B2  2  -0.0  0.0  0.07  1.0
  B  B3  2  0.0  0.0  0.98  1.0

Ba Ca B B
Ba Ca B B 0 3 o - + 0 3 - o + 0 3 o o o 0 3 o o + 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o o 0 1 o o + 0 2 o o - 0 2 + o - 0 2 o + - 0 2 o o o 1 3 o o o 1 2 o o - 