data_CaNiAg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45
_cell_length_b   3.45
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiAg2
_chemical_formula_sum   'Ca1 Ni1 Ag2'
_cell_volume   77.59
_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  Ca2  1  0.0  0.0  0.39  1.0
  Ni  Ni3  1  0.72  0.72  0.15  1.0
  Ag  Ag0  1  0.0  0.0  0.38  1.0
  Ag  Ag1  1  0.72  0.72  0.38  1.0

data_CaNiAg2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNiAg2
_chemical_formula_sum   'Ca2 Ni2 Ag4'
_cell_volume   155.18
_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+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.39  1.0
  Ni  Ni1  2  0.22  0.5  0.15  1.0
  Ag  Ag2  2  0.0  0.0  0.38  1.0
  Ag  Ag3  2  0.22  0.5  0.38  1.0

Ca Ni Ag Ag
Ca Ni Ag Ag 0 2 o o o 0 3 - - o 1 3 o o o 2 3 - - o 