data_CuAg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   9.12
_cell_angle_alpha   127.36
_cell_angle_beta   127.36
_cell_angle_gamma   25.84
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuAg3
_chemical_formula_sum   'Cu2 Ag6'
_cell_volume   117.73
_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
  Cu  Cu6  1  0.89  0.0  0.45  1.0
  Cu  Cu7  1  0.42  0.0  0.69  1.0
  Ag  Ag0  1  0.63  0.0  0.8  1.0
  Ag  Ag1  1  0.84  0.0  0.91  1.0
  Ag  Ag2  1  0.05  0.0  0.02  1.0
  Ag  Ag3  1  0.26  0.0  0.12  1.0
  Ag  Ag4  1  0.47  0.0  0.23  1.0
  Ag  Ag5  1  0.68  0.0  0.34  1.0

data_CuAg3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.75
_cell_length_b   6.15
_cell_length_c   7.28
_cell_angle_alpha   85.15
_cell_angle_beta   79.11
_cell_angle_gamma   77.08
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CuAg3
_chemical_formula_sum   'Cu2 Ag6'
_cell_volume   117.73
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Cu  Cu0  2  0.0  0.36  0.38  1.0
  Ag  Ag1  2  0.0  0.05  0.05  1.0
  Ag  Ag2  2  0.0  0.15  0.16  1.0
  Ag  Ag3  2  0.0  0.26  0.27  1.0

Cu Cu Ag Ag Ag Ag Ag Ag
Cu Cu Ag Ag Ag Ag Ag Ag 0 7 o o o 1 2 o o o 2 3 o o o 3 4 + o + 4 5 o o o 5 6 o o o 6 7 o o o 