data_CaSiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   3.49
_cell_length_c   10.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiB
_chemical_formula_sum   'Ca4 Si4 B4'
_cell_volume   213.12
_cell_formula_units_Z   4
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  Ca4  1  0.83  0.87  0.53  1.0
  Ca  Ca5  1  0.09  0.62  0.76  1.0
  Ca  Ca6  1  0.01  0.62  0.91  1.0
  Ca  Ca7  1  0.75  0.87  0.69  1.0
  Si  Si8  1  0.71  0.87  0.71  1.0
  Si  Si9  1  0.05  0.62  0.93  1.0
  Si  Si10  1  0.13  0.62  0.74  1.0
  Si  Si11  1  0.79  0.87  0.51  1.0
  B  B0  1  0.67  0.87  0.06  1.0
  B  B1  1  0.09  0.62  0.84  1.0
  B  B2  1  0.17  0.62  0.38  1.0
  B  B3  1  0.75  0.87  0.6  1.0

data_CaSiB
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.49
_cell_length_b   5.84
_cell_length_c   10.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaSiB
_chemical_formula_sum   'Ca4 Si4 B4'
_cell_volume   213.12
_cell_formula_units_Z   4
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  2  0.13  0.91  0.81  1.0
  Ca  Ca1  2  0.13  0.83  0.97  1.0
  Si  Si2  2  0.13  0.79  0.99  1.0
  Si  Si3  2  0.13  0.87  0.79  1.0
  B  B4  2  0.13  0.75  0.34  1.0
  B  B5  2  0.13  0.83  0.88  1.0

Ca Ca Ca Ca Si Si Si Si B B B B