data_CaBCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBCl
_chemical_formula_sum   'Ca1 B1 Cl1'
_cell_volume   81.66
_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  0.89  0.09  0.26  1.0
  B  B0  1  0.0  0.0  0.53  1.0
  Cl  Cl2  1  0.0  0.18  0.84  1.0

data_CaBCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBCl
_chemical_formula_sum   'Ca1 B1 Cl1'
_cell_volume   81.66
_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  0.89  0.09  0.26  1.0
  B  B1  1  0.0  0.0  0.53  1.0
  Cl  Cl2  1  -0.0  0.18  0.84  1.0

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