data_MgTiMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   144.23
_cell_angle_beta   126.88
_cell_angle_gamma   65.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiMn2
_chemical_formula_sum   'Mg1 Ti1 Mn2'
_cell_volume   54.79
_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  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.0  0.0  0.13  1.0
  Mn  Mn1  1  0.51  0.0  0.16  1.0
  Mn  Mn2  1  0.0  0.2  0.96  1.0

data_MgTiMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   4.4
_cell_length_c   4.91
_cell_angle_alpha   116.56
_cell_angle_beta   107.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiMn2
_chemical_formula_sum   'Mg1 Ti1 Mn2'
_cell_volume   54.79
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.13  0.13  1.0
  Mn  Mn2  1  0.0  0.16  0.65  1.0
  Mn  Mn3  1  0.8  0.77  0.77  1.0

Mg Ti Mn Mn
Mg Ti Mn Mn 0 1 o o o 0 2 o o o 0 3 o o - 1 2 o o o 1 2 - o o 2 3 o o - 2 3 + o o 