data_Sr4Ca5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.29
_cell_length_b   11.29
_cell_length_c   7.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4Ca5
_chemical_formula_sum   'Sr8 Ca10'
_cell_volume   863.22
_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
  Sr  Sr10  1  0.0  0.0  0.91  1.0
  Sr  Sr11  1  0.0  0.0  0.0  1.0
  Sr  Sr12  1  0.93  0.34  0.86  1.0
  Sr  Sr13  1  0.43  0.0  0.86  1.0
  Sr  Sr14  1  0.28  0.44  0.86  1.0
  Sr  Sr15  1  0.72  0.44  0.95  1.0
  Sr  Sr16  1  0.86  0.0  0.95  1.0
  Sr  Sr17  1  0.07  0.34  0.95  1.0
  Ca  Ca0  1  0.78  0.54  0.86  1.0
  Ca  Ca1  1  0.74  0.0  0.86  1.0
  Ca  Ca2  1  0.13  0.24  0.86  1.0
  Ca  Ca3  1  0.87  0.24  0.95  1.0
  Ca  Ca4  1  0.55  0.0  0.95  1.0
  Ca  Ca5  1  0.22  0.54  0.95  1.0
  Ca  Ca6  1  0.0  0.52  0.91  1.0
  Ca  Ca7  1  0.65  0.26  0.0  1.0
  Ca  Ca8  1  0.65  0.26  0.91  1.0
  Ca  Ca9  1  0.0  0.52  0.0  1.0

data_Sr4Ca5
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.82
_cell_length_b   11.29
_cell_length_c   11.29
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4Ca5
_chemical_formula_sum   'Sr8 Ca10'
_cell_volume   863.22
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Sr  Sr1  1  0.86  0.28  0.44  1.0
  Sr  Sr2  1  0.86  0.43  0.0  1.0
  Sr  Sr3  1  0.86  0.93  0.34  1.0
  Sr  Sr4  1  0.91  0.0  0.0  1.0
  Sr  Sr5  1  0.95  0.07  0.34  1.0
  Sr  Sr6  1  0.95  0.72  0.44  1.0
  Sr  Sr7  1  0.95  0.86  0.0  1.0
  Ca  Ca8  1  0.0  -0.0  0.52  1.0
  Ca  Ca9  1  0.0  0.65  0.26  1.0
  Ca  Ca10  1  0.86  0.13  0.24  1.0
  Ca  Ca11  1  0.86  0.74  0.0  1.0
  Ca  Ca12  1  0.86  0.78  0.54  1.0
  Ca  Ca13  1  0.91  -0.0  0.52  1.0
  Ca  Ca14  1  0.91  0.65  0.26  1.0
  Ca  Ca15  1  0.95  0.22  0.54  1.0
  Ca  Ca16  1  0.95  0.55  0.0  1.0
  Ca  Ca17  1  0.95  0.87  0.24  1.0

Sr Sr Sr Sr Sr Sr Sr Sr Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca
Sr Sr Sr Sr Sr Sr Sr Sr Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca 0 1 o o + 0 6 - o o 1 6 - o - 2 11 o o o 2 7 + o o 3 12 o o o 4 10 o o o 4 13 o o o 5 8 o o o 6 9 o o o 7 11 - o o 7 10 o o o 7 13 o o o 14 17 o o + 15 16 o o - 