data_CaCu2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   3.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Ag
_chemical_formula_sum   'Ca1 Cu2 Ag1'
_cell_volume   72.47
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.13  0.99  1.0
  Cu  Cu3  1  0.13  0.0  0.99  1.0
  Ag  Ag0  1  0.13  0.13  0.0  1.0

data_CaCu2Ag
_symmetry_space_group_name_H-M   Amm2
_cell_length_a   3.99
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   38
_chemical_formula_structural   CaCu2Ag
_chemical_formula_sum   'Ca2 Cu4 Ag2'
_cell_volume   144.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  'x, -y, z'
  5  'x, y+1/2, z+1/2'
  6  '-x, -y+1/2, z+1/2'
  7  '-x, y+1/2, z+1/2'
  8  'x, -y+1/2, z+1/2'
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  2  0.0  0.0  0.0  1.0
  Cu  Cu1  4  0.0  0.07  0.07  1.0
  Ag  Ag2  2  0.0  0.0  0.13  1.0

Ca Cu Cu Ag
Ca Cu Cu Ag 0 2 o o - 0 1 o o - 1 3 o o + 2 3 o o + 