data_Mg2TiAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.86
_cell_length_b   4.63
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   102.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiAg
_chemical_formula_sum   'Mg2 Ti1 Ag1'
_cell_volume   75.87
_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
  Mg  Mg1  1  0.79  0.0  0.71  1.0
  Mg  Mg2  1  0.9  0.31  0.45  1.0
  Ti  Ti3  1  0.68  0.0  0.92  1.0
  Ag  Ag0  1  0.63  0.31  0.26  1.0

data_Mg2TiAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.63
_cell_length_c   5.88
_cell_angle_alpha   90.0
_cell_angle_beta   102.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiAg
_chemical_formula_sum   'Mg2 Ti1 Ag1'
_cell_volume   75.87
_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
  Mg  Mg0  1  0.79  0.0  0.71  1.0
  Mg  Mg1  1  0.9  0.31  0.45  1.0
  Ti  Ti2  1  0.68  0.0  0.92  1.0
  Ag  Ag3  1  0.63  0.31  0.26  1.0

Mg Mg Ti Ag
Mg Mg Ti Ag 0 2 o o o 1 3 o o o 