data_Ca2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   106.71
_cell_angle_beta   106.71
_cell_angle_gamma   115.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Br
_chemical_formula_sum   'Ca4 Br2'
_cell_volume   197.37
_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  0.24  0.56  0.0  1.0
  Ca  Ca3  1  0.56  0.24  0.42  1.0
  Ca  Ca4  1  0.04  0.24  0.0  1.0
  Ca  Ca5  1  0.76  0.56  0.42  1.0
  Br  Br0  1  0.0  0.0  0.12  1.0
  Br  Br1  1  0.0  0.0  0.71  1.0

data_Ca2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   106.71
_cell_angle_beta   106.71
_cell_angle_gamma   115.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Br
_chemical_formula_sum   'Ca4 Br2'
_cell_volume   197.37
_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  0.66  0.86  0.42  1.0
  Ca  Ca1  1  0.76  0.44  0.0  1.0
  Ca  Ca2  1  0.86  0.17  0.42  1.0
  Ca  Ca3  1  0.96  0.76  0.0  1.0
  Br  Br4  1  0.12  0.12  0.12  1.0
  Br  Br5  1  0.71  0.71  0.71  1.0

Ca Ca Ca Ca Br Br