data_Ca2NiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   122.34
_cell_angle_beta   119.45
_cell_angle_gamma   88.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiAg
_chemical_formula_sum   'Ca2 Ni1 Ag1'
_cell_volume   91.64
_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  0.45  0.0  0.8  1.0
  Ca  Ca2  1  0.0  0.56  0.85  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.64  1.0

data_Ca2NiAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.9
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.55
_cell_angle_beta   61.17
_cell_angle_gamma   61.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NiAg
_chemical_formula_sum   'Ca2 Ni1 Ag1'
_cell_volume   91.64
_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  Ca0  1  0.0  0.55  0.8  1.0
  Ca  Ca1  1  0.56  0.0  0.28  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.0  0.0  0.64  1.0

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