data_MgTiMn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.9
_cell_length_b   6.69
_cell_length_c   2.79
_cell_angle_alpha   82.41
_cell_angle_beta   73.95
_cell_angle_gamma   23.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTiMn
_chemical_formula_sum   'Mg1 Ti1 Mn1'
_cell_volume   47.11
_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  0.57  0.31  0.15  1.0
  Ti  Ti2  1  0.57  0.31  0.04  1.0
  Mn  Mn1  1  0.57  0.31  0.82  1.0

data_MgTiMn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.14
_cell_length_b   13.0
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   124.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgTiMn
_chemical_formula_sum   'Mg2 Ti2 Mn2'
_cell_volume   94.21
_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
  Mg  Mg0  2  0.31  0.0  0.28  1.0
  Ti  Ti1  2  0.31  0.0  0.39  1.0
  Mn  Mn2  2  0.31  0.0  0.61  1.0

Mg Ti Mn