data_CaAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   14.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAg3
_chemical_formula_sum   'Ca6 Ag18'
_cell_volume   513.74
_cell_formula_units_Z   6
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  Ca18  1  0.0  0.0  0.73  1.0
  Ca  Ca19  1  0.0  0.0  0.19  1.0
  Ca  Ca20  1  0.15  0.82  0.54  1.0
  Ca  Ca21  1  0.15  0.82  0.84  1.0
  Ca  Ca22  1  0.0  0.64  0.08  1.0
  Ca  Ca23  1  0.0  0.64  0.38  1.0
  Ag  Ag0  1  0.15  0.17  0.73  1.0
  Ag  Ag1  1  0.59  0.65  0.73  1.0
  Ag  Ag2  1  0.72  0.65  0.73  1.0
  Ag  Ag3  1  0.0  0.3  0.19  1.0
  Ag  Ag4  1  0.57  0.81  0.19  1.0
  Ag  Ag5  1  0.43  0.81  0.19  1.0
  Ag  Ag6  1  0.15  0.62  0.28  1.0
  Ag  Ag7  1  0.6  0.92  0.28  1.0
  Ag  Ag8  1  0.71  0.92  0.28  1.0
  Ag  Ag9  1  0.15  0.62  0.18  1.0
  Ag  Ag10  1  0.6  0.92  0.18  1.0
  Ag  Ag11  1  0.71  0.92  0.18  1.0
  Ag  Ag12  1  0.0  0.84  0.64  1.0
  Ag  Ag13  1  0.56  0.54  0.64  1.0
  Ag  Ag14  1  0.44  0.54  0.64  1.0
  Ag  Ag15  1  0.0  0.84  0.74  1.0
  Ag  Ag16  1  0.56  0.54  0.74  1.0
  Ag  Ag17  1  0.44  0.54  0.74  1.0

data_CaAg3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   14.92
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAg3
_chemical_formula_sum   'Ca6 Ag18'
_cell_volume   513.74
_cell_formula_units_Z   6
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  0.19  1.0
  Ca  Ca1  1  0.0  0.0  0.73  1.0
  Ca  Ca2  1  0.0  0.64  0.08  1.0
  Ca  Ca3  1  0.0  0.64  0.38  1.0
  Ca  Ca4  1  0.15  0.82  0.54  1.0
  Ca  Ca5  1  0.15  0.82  0.84  1.0
  Ag  Ag6  1  0.0  0.3  0.19  1.0
  Ag  Ag7  1  0.0  0.84  0.64  1.0
  Ag  Ag8  1  0.0  0.84  0.74  1.0
  Ag  Ag9  1  0.15  0.17  0.73  1.0
  Ag  Ag10  1  0.15  0.62  0.18  1.0
  Ag  Ag11  1  0.15  0.62  0.28  1.0
  Ag  Ag12  1  0.43  0.81  0.19  1.0
  Ag  Ag13  1  0.44  0.54  0.64  1.0
  Ag  Ag14  1  0.44  0.54  0.74  1.0
  Ag  Ag15  1  0.56  0.54  0.64  1.0
  Ag  Ag16  1  0.56  0.54  0.74  1.0
  Ag  Ag17  1  0.57  0.81  0.19  1.0
  Ag  Ag18  1  0.59  0.65  0.73  1.0
  Ag  Ag19  1  0.6  0.92  0.18  1.0
  Ag  Ag20  1  0.6  0.92  0.28  1.0
  Ag  Ag21  1  0.71  0.92  0.18  1.0
  Ag  Ag22  1  0.71  0.92  0.28  1.0
  Ag  Ag23  1  0.72  0.65  0.73  1.0

Ca Ca Ca Ca Ca Ca Ag Ag Ag Ag Ag Ag Ag Ag 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 Ag Ag Ag Ag Ag Ag Ag Ag 0 21 o - o 0 6 o o o 0 18 o - o 1 17 - - o 1 9 o o o 2 18 o o o 3 21 o o o 4 15 o o o 5 12 o o o 7 22 o o o 7 8 o o o 7 23 o o o 8 22 o o o 9 17 - - o 9 15 o o o 9 12 o o o 10 16 o o o 10 11 o o o 10 17 o o o 11 16 o o o 11 15 o o o 12 15 o o o 13 14 o o o 16 17 o o o 18 21 o o o 19 20 o o o 22 23 o o o 