data_Ca3Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.8
_cell_length_b   8.8
_cell_length_c   8.8
_cell_angle_alpha   100.42
_cell_angle_beta   100.42
_cell_angle_gamma   129.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Br5
_chemical_formula_sum   'Ca6 Br10'
_cell_volume   474.55
_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  Ca10  1  0.0  0.0  0.61  1.0
  Ca  Ca11  1  0.0  0.0  0.87  1.0
  Ca  Ca12  1  0.73  0.9  0.0  1.0
  Ca  Ca13  1  0.9  0.73  0.74  1.0
  Ca  Ca14  1  0.36  0.73  0.0  1.0
  Ca  Ca15  1  0.27  0.9  0.74  1.0
  Br  Br0  1  0.63  0.0  0.87  1.0
  Br  Br1  1  0.0  0.63  0.87  1.0
  Br  Br2  1  0.85  0.96  0.0  1.0
  Br  Br3  1  0.78  0.67  0.74  1.0
  Br  Br4  1  0.85  0.3  0.74  1.0
  Br  Br5  1  0.78  0.33  0.0  1.0
  Br  Br6  1  0.33  0.49  0.0  1.0
  Br  Br7  1  0.3  0.15  0.74  1.0
  Br  Br8  1  0.3  0.85  0.0  1.0
  Br  Br9  1  0.33  0.78  0.74  1.0

data_Ca3Br5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.48
_cell_length_b   8.8
_cell_length_c   8.8
_cell_angle_alpha   79.58
_cell_angle_beta   64.83
_cell_angle_gamma   64.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Br5
_chemical_formula_sum   'Ca6 Br10'
_cell_volume   474.55
_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  0.0  0.13  1.0
  Ca  Ca1  1  0.0  0.0  0.39  1.0
  Ca  Ca2  1  0.73  0.18  0.26  1.0
  Ca  Ca3  1  0.73  0.63  -0.0  1.0
  Ca  Ca4  1  0.9  0.37  0.26  1.0
  Ca  Ca5  1  0.9  0.82  -0.0  1.0
  Br  Br6  1  0.0  0.63  0.13  1.0
  Br  Br7  1  0.15  0.16  0.26  1.0
  Br  Br8  1  0.3  0.55  0.26  1.0
  Br  Br9  1  0.33  0.45  -0.0  1.0
  Br  Br10  1  0.49  0.84  -0.0  1.0
  Br  Br11  1  0.63  0.37  0.13  1.0
  Br  Br12  1  0.67  0.1  0.26  1.0
  Br  Br13  1  0.78  0.55  0.26  1.0
  Br  Br14  1  0.85  0.45  -0.0  1.0
  Br  Br15  1  0.96  0.9  -0.0  1.0

Ca Ca Ca Ca Ca Ca Br Br Br Br Br Br Br Br Br Br