data_CaBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.91
_cell_length_b   5.91
_cell_length_c   6.87
_cell_angle_alpha   111.08
_cell_angle_beta   111.08
_cell_angle_gamma   37.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBr
_chemical_formula_sum   'Ca2 Br2'
_cell_volume   135.84
_cell_formula_units_Z   2
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  Ca2  1  0.14  0.0  0.55  1.0
  Ca  Ca3  1  0.44  0.0  0.81  1.0
  Br  Br0  1  0.41  0.0  0.39  1.0
  Br  Br1  1  0.17  0.0  0.96  1.0

data_CaBr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.82
_cell_length_b   5.91
_cell_length_c   6.87
_cell_angle_alpha   111.08
_cell_angle_beta   90.0
_cell_angle_gamma   108.86
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CaBr
_chemical_formula_sum   'Ca2 Br2'
_cell_volume   135.84
_cell_formula_units_Z   2
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  0.0  0.35  0.87  1.0
  Br  Br1  2  0.0  0.38  0.28  1.0

Ca Ca Br Br