data_Ti2MnZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2MnZn
_chemical_formula_sum   'Ti2 Mn1 Zn1'
_cell_volume   59.78
_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  Ti1  1  0.54  0.54  0.11  1.0
  Ti  Ti2  1  0.0  0.0  0.58  1.0
  Mn  Mn0  1  0.0  0.0  0.73  1.0
  Zn  Zn3  1  0.54  0.54  0.26  1.0

data_Ti2MnZn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.37
_cell_length_b   4.37
_cell_length_c   6.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2MnZn
_chemical_formula_sum   'Ti4 Mn2 Zn2'
_cell_volume   119.56
_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  0.0  0.0  0.58  1.0
  Ti  Ti1  2  0.04  0.5  0.11  1.0
  Mn  Mn2  2  0.0  0.0  0.73  1.0
  Zn  Zn3  2  0.04  0.5  0.26  1.0

Ti Ti Mn Zn
Ti Ti Mn Zn 0 3 o o o 1 2 o o o 