data_Ca2BCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.37
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   92.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BCl
_chemical_formula_sum   'Ca2 B1 Cl1'
_cell_volume   89.61
_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  Ca1  1  0.75  0.68  0.58  1.0
  Ca  Ca2  1  0.35  0.68  0.15  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.55  0.0  0.86  1.0

data_Ca2BCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   3.45
_cell_length_c   7.73
_cell_angle_alpha   92.61
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2BCl
_chemical_formula_sum   'Ca2 B1 Cl1'
_cell_volume   89.61
_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  0.32  0.25  0.42  1.0
  Ca  Ca1  1  0.32  0.65  0.85  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.0  0.45  0.14  1.0

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