data_Ca5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35
_cell_length_b   9.97
_cell_length_c   9.97
_cell_angle_alpha   23.22
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Br
_chemical_formula_sum   'Ca5 Br1'
_cell_volume   248.92
_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  0.18  0.0  0.34  1.0
  Ca  Ca2  1  0.18  0.0  0.95  1.0
  Ca  Ca3  1  0.0  0.0  0.8  1.0
  Ca  Ca4  1  0.0  0.0  0.36  1.0
  Ca  Ca5  1  0.0  0.0  0.26  1.0
  Br  Br0  1  0.18  0.0  0.92  1.0

data_Ca5Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   6.35
_cell_length_c   9.97
_cell_angle_alpha   90.0
_cell_angle_beta   101.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca5Br
_chemical_formula_sum   'Ca5 Br1'
_cell_volume   248.92
_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  0.05  0.18  0.05  1.0
  Ca  Ca1  1  0.2  0.0  0.2  1.0
  Ca  Ca2  1  0.64  0.0  0.64  1.0
  Ca  Ca3  1  0.66  0.18  0.66  1.0
  Ca  Ca4  1  0.74  0.0  0.74  1.0
  Br  Br5  1  0.08  0.18  0.08  1.0

Ca Ca Ca Ca Ca Br