data_KTi2Mn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.9
_cell_length_b   3.9
_cell_length_c   8.49
_cell_angle_alpha   92.13
_cell_angle_beta   92.13
_cell_angle_gamma   44.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Mn
_chemical_formula_sum   'K1 Ti2 Mn1'
_cell_volume   90.87
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.44  0.0  0.07  1.0
  Ti  Ti3  1  0.43  0.0  0.41  1.0
  Mn  Mn1  1  0.44  0.0  0.24  1.0

data_KTi2Mn
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   3.9
_cell_length_c   8.49
_cell_angle_alpha   92.13
_cell_angle_beta   90.0
_cell_angle_gamma   112.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTi2Mn
_chemical_formula_sum   'K1 Ti2 Mn1'
_cell_volume   90.87
_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
  K  K0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.56  0.93  1.0
  Ti  Ti2  1  0.0  0.57  0.59  1.0
  Mn  Mn3  1  0.0  0.56  0.76  1.0

K Ti Ti Mn
K Ti Ti Mn 0 1 o o o 1 3 o o o 2 3 o o o 