data_Ca2BN2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.73
_cell_length_b   3.92
_cell_length_c   9.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BN2Cl
_chemical_formula_sum   'Ca8 B4 N8 Cl4'
_cell_volume   415.96
_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  Ca0  1  0.92  0.98  0.06  1.0
  Ca  Ca1  1  0.06  0.98  0.5  1.0
  Ca  Ca2  1  0.67  0.94  0.54  1.0
  Ca  Ca3  1  0.81  0.94  0.98  1.0
  Ca  Ca4  1  0.73  0.94  0.59  1.0
  Ca  Ca5  1  1.0  0.98  0.46  1.0
  Ca  Ca6  1  0.86  0.98  0.06  1.0
  Ca  Ca7  1  0.87  0.94  0.98  1.0
  B  B8  1  0.94  0.94  0.88  1.0
  B  B9  1  0.79  0.98  0.17  1.0
  B  B10  1  0.92  0.98  0.4  1.0
  B  B11  1  0.81  0.94  0.64  1.0
  N  N12  1  0.36  0.94  0.86  1.0
  N  N13  1  0.37  0.98  0.18  1.0
  N  N14  1  0.23  0.98  0.39  1.0
  N  N15  1  0.44  0.94  0.14  1.0
  N  N16  1  0.3  0.94  0.39  1.0
  N  N17  1  0.43  0.98  0.66  1.0
  N  N18  1  0.29  0.98  0.91  1.0
  N  N19  1  0.5  0.94  0.66  1.0
  Cl  Cl20  1  0.72  0.94  0.66  1.0
  Cl  Cl21  1  0.15  0.98  0.14  1.0
  Cl  Cl22  1  0.01  0.98  0.38  1.0
  Cl  Cl23  1  0.58  0.94  0.9  1.0

data_Ca2BN2Cl
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.92
_cell_length_b   9.04
_cell_length_c   11.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2BN2Cl
_chemical_formula_sum   'Ca8 B4 N8 Cl4'
_cell_volume   415.96
_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  0.48  0.56  0.37  1.0
  Ca  Ca1  2  0.48  0.52  0.31  1.0
  Ca  Ca2  2  0.48  0.96  0.44  1.0
  Ca  Ca3  2  0.48  0.96  0.5  1.0
  B  B4  2  0.48  0.86  0.58  1.0
  B  B5  2  0.48  0.62  0.44  1.0
  N  N6  2  0.48  0.11  0.07  1.0
  N  N7  2  0.48  0.36  0.94  1.0
  N  N8  2  0.48  0.84  1.0  1.0
  N  N9  2  0.48  0.64  0.13  1.0
  Cl  Cl10  2  0.48  0.64  0.35  1.0
  Cl  Cl11  2  0.48  0.88  0.22  1.0

Ca Ca Ca Ca Ca Ca Ca Ca B B B B N N N N N N N N Cl Cl Cl Cl
Ca Ca Ca Ca Ca Ca Ca Ca B B B B N N N N N N N N Cl Cl Cl Cl 0 6 o o o 0 21 + o o 1 5 - o o 2 4 o o o 3 7 o o o 3 23 o o o 4 20 o o o 4 11 o o o 5 22 + o o 5 10 o o o 6 7 o o - 6 9 o o o 7 8 o o o 10 22 + o o 11 20 o o o 12 18 o o o 12 23 o o o 13 15 o o o 13 21 o o o 14 16 o o o 14 21 o o o 15 23 o o - 16 21 o o o 17 19 o o o 17 23 o o o 18 21 o o + 19 23 o o o 20 23 o o o 21 22 o o o 