data_BaCa5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89
_cell_length_b   8.89
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   142.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa5
_chemical_formula_sum   'Ba1 Ca5'
_cell_volume   272.6
_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
  Ba  Ba0  1  0.84  0.0  0.85  1.0
  Ca  Ca1  1  0.84  0.89  0.0  1.0
  Ca  Ca2  1  0.84  0.54  0.85  1.0
  Ca  Ca3  1  0.0  0.0  0.0  1.0
  Ca  Ca4  1  0.84  0.46  0.85  1.0
  Ca  Ca5  1  0.84  0.11  0.0  1.0

data_BaCa5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.68
_cell_length_b   5.69
_cell_length_c   8.89
_cell_angle_alpha   90.0
_cell_angle_beta   108.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCa5
_chemical_formula_sum   'Ba1 Ca5'
_cell_volume   272.6
_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
  Ba  Ba0  1  0.0  0.15  0.16  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.11  -0.0  0.27  1.0
  Ca  Ca3  1  0.46  0.15  0.62  1.0
  Ca  Ca4  1  0.54  0.15  0.7  1.0
  Ca  Ca5  1  0.89  -0.0  0.05  1.0

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