data_Ti2BeAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.83
_cell_length_b   2.83
_cell_length_c   7.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BeAg
_chemical_formula_sum   'Ti2 Be1 Ag1'
_cell_volume   59.67
_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
  Ti  Ti2  1  0.42  0.42  0.57  1.0
  Ti  Ti3  1  0.42  0.42  0.87  1.0
  Be  Be1  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.0  0.0  0.72  1.0

data_Ti2BeAg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.01
_cell_length_b   4.01
_cell_length_c   7.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2BeAg
_chemical_formula_sum   'Ti4 Be2 Ag2'
_cell_volume   119.33
_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
  Ti  Ti0  2  0.42  0.0  0.57  1.0
  Ti  Ti1  2  0.42  0.0  0.87  1.0
  Be  Be2  2  0.0  0.0  0.0  1.0
  Ag  Ag3  2  0.0  0.0  0.72  1.0

Ti Ti Be Ag
Ti Ti Be Ag 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 1 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 2 o o + 1 2 o + + 1 2 + o + 2 3 o o - 