data_NaTiMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   150.69
_cell_angle_beta   129.26
_cell_angle_gamma   59.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiMn2
_chemical_formula_sum   'Na1 Ti1 Mn2'
_cell_volume   64.27
_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
  Na  Na2  1  0.0  0.0  0.68  1.0
  Ti  Ti3  1  0.0  0.38  0.64  1.0
  Mn  Mn0  1  0.0  0.0  0.19  1.0
  Mn  Mn1  1  0.4  0.0  0.12  1.0

data_NaTiMn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.76
_cell_length_c   5.55
_cell_angle_alpha   115.37
_cell_angle_beta   104.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTiMn2
_chemical_formula_sum   'Na1 Ti1 Mn2'
_cell_volume   64.27
_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
  Na  Na0  1  0.0  0.68  0.68  1.0
  Ti  Ti1  1  0.62  0.26  0.26  1.0
  Mn  Mn2  1  0.0  0.12  0.72  1.0
  Mn  Mn3  1  0.0  0.19  0.19  1.0

Na Ti Mn Mn
Na Ti Mn Mn 0 1 o o o 0 3 o o + 1 2 o o o 2 3 o o o 