data_CaMg2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.52
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Ag
_chemical_formula_sum   'Ca1 Mg2 Ag1'
_cell_volume   97.49
_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  0.21  0.0  0.44  1.0
  Mg  Mg2  1  0.21  0.26  0.0  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.26  0.44  1.0

data_CaMg2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.52
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Ag
_chemical_formula_sum   'Ca1 Mg2 Ag1'
_cell_volume   97.49
_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  0.21  0.0  0.44  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Mg  Mg2  1  0.21  0.26  0.0  1.0
  Ag  Ag3  1  0.0  0.26  0.44  1.0

Ca Mg Mg Ag
Ca Mg Mg Ag 0 3 o o o 1 2 o o o 