data_Ca2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97
_cell_length_b   7.62
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Br
_chemical_formula_sum   'Ca4 Br2'
_cell_volume   208.67
_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  0.44  0.0  0.0  1.0
  Ca  Ca3  1  0.54  0.61  0.0  1.0
  Ca  Ca4  1  0.92  0.42  0.96  1.0
  Ca  Ca5  1  0.05  0.19  0.96  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.49  0.81  0.96  1.0

data_Ca2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   6.97
_cell_length_c   7.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Br
_chemical_formula_sum   'Ca4 Br2'
_cell_volume   208.67
_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  Ca0  1  -0.0  0.54  0.61  1.0
  Ca  Ca1  1  0.0  0.44  0.0  1.0
  Ca  Ca2  1  0.96  0.05  0.19  1.0
  Ca  Ca3  1  0.96  0.92  0.42  1.0
  Br  Br4  1  0.0  0.0  0.0  1.0
  Br  Br5  1  0.96  0.49  0.81  1.0

Ca Ca Ca Ca Br Br
Ca Ca Ca Ca Br Br 0 5 o - - 1 5 o o - 2 3 + o o 3 4 o o + 