data_Ca3Ag5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   96.78
_cell_angle_beta   96.78
_cell_angle_gamma   139.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ag5
_chemical_formula_sum   'Ca6 Ag10'
_cell_volume   385.12
_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  0.43  1.0
  Ca  Ca11  1  0.0  0.0  0.48  1.0
  Ca  Ca12  1  1.0  0.71  0.0  1.0
  Ca  Ca13  1  0.71  1.0  0.95  1.0
  Ca  Ca14  1  0.71  1.0  0.0  1.0
  Ca  Ca15  1  0.0  0.71  0.95  1.0
  Ag  Ag0  1  0.71  0.0  0.48  1.0
  Ag  Ag1  1  0.0  0.71  0.48  1.0
  Ag  Ag2  1  0.8  0.57  0.0  1.0
  Ag  Ag3  1  0.9  0.14  0.95  1.0
  Ag  Ag4  1  0.8  0.84  0.95  1.0
  Ag  Ag5  1  0.9  0.86  0.0  1.0
  Ag  Ag6  1  0.86  0.51  0.0  1.0
  Ag  Ag7  1  0.84  0.2  0.95  1.0
  Ag  Ag8  1  0.84  0.8  0.0  1.0
  Ag  Ag9  1  0.86  0.9  0.95  1.0

data_Ca3Ag5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.91
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   83.22
_cell_angle_beta   69.9
_cell_angle_gamma   69.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Ag5
_chemical_formula_sum   'Ca6 Ag10'
_cell_volume   385.12
_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  0.05  0.95  0.71  1.0
  Ca  Ca1  1  0.52  0.48  0.0  1.0
  Ca  Ca2  1  0.57  0.43  0.0  1.0
  Ca  Ca3  1  0.71  -0.0  0.29  1.0
  Ca  Ca4  1  0.75  0.95  0.29  1.0
  Ca  Ca5  1  1.0  -0.0  0.71  1.0
  Ag  Ag6  1  0.18  0.95  0.77  1.0
  Ag  Ag7  1  0.23  0.48  0.29  1.0
  Ag  Ag8  1  0.24  0.95  0.65  1.0
  Ag  Ag9  1  0.51  -0.0  0.35  1.0
  Ag  Ag10  1  0.52  0.48  0.71  1.0
  Ag  Ag11  1  0.57  -0.0  0.23  1.0
  Ag  Ag12  1  0.8  -0.0  0.04  1.0
  Ag  Ag13  1  0.86  -0.0  0.04  1.0
  Ag  Ag14  1  0.89  0.95  0.96  1.0
  Ag  Ag15  1  0.95  0.95  0.96  1.0

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