data_CaAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   7.09
_cell_angle_alpha   143.61
_cell_angle_beta   65.66
_cell_angle_gamma   127.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAg
_chemical_formula_sum   'Ca3 Ag3'
_cell_volume   166.1
_cell_formula_units_Z   3
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  Ca3  1  0.22  0.7  0.24  1.0
  Ca  Ca4  1  0.0  0.0  0.08  1.0
  Ca  Ca5  1  0.22  0.3  0.24  1.0
  Ag  Ag0  1  0.0  0.0  0.22  1.0
  Ag  Ag1  1  0.0  0.42  0.45  1.0
  Ag  Ag2  1  0.0  0.5  0.45  1.0

data_CaAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   6.29
_cell_length_c   7.09
_cell_angle_alpha   116.31
_cell_angle_beta   108.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAg
_chemical_formula_sum   'Ca3 Ag3'
_cell_volume   166.1
_cell_formula_units_Z   3
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  0.08  0.08  0.08  1.0
  Ca  Ca1  1  0.24  0.94  0.15  1.0
  Ca  Ca2  1  0.24  0.54  0.75  1.0
  Ag  Ag3  1  0.22  0.22  0.22  1.0
  Ag  Ag4  1  0.45  0.03  0.03  1.0
  Ag  Ag5  1  0.45  0.95  0.95  1.0

Ca Ca Ca Ag Ag Ag