data_TiMn2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2Ag
_chemical_formula_sum   'Ti1 Mn2 Ag1'
_cell_volume   58.06
_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  Ti3  1  0.0  0.0  0.03  1.0
  Mn  Mn1  1  0.0  0.0  0.26  1.0
  Mn  Mn2  1  0.92  0.0  0.82  1.0
  Ag  Ag0  1  0.92  0.0  0.78  1.0

data_TiMn2Ag
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TiMn2Ag
_chemical_formula_sum   'Ti1 Mn2 Ag1'
_cell_volume   58.11
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Ti0  1  0.0  0.0  0.03  1.0
  Mn  Mn1  1  0.0  0.0  0.26  1.0
  Mn  Mn2  1  0.92  0.0  0.82  1.0
  Ag  Ag3  1  0.92  0.0  0.78  1.0

Ti Mn Mn Ag
Ti Mn Mn Ag 0 3 - o - 0 2 - o - 0 1 o o o 2 3 o o o 