data_TiMn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.58
_cell_length_b   3.86
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   102.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2Cu
_chemical_formula_sum   'Ti1 Mn2 Cu1'
_cell_volume   49.9
_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  Ti3  1  0.97  0.0  0.48  1.0
  Mn  Mn1  1  0.07  0.0  0.17  1.0
  Mn  Mn2  1  0.88  0.93  0.08  1.0
  Cu  Cu0  1  0.62  0.93  0.78  1.0

data_TiMn2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.58
_cell_length_b   3.86
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   102.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2Cu
_chemical_formula_sum   'Ti1 Mn2 Cu1'
_cell_volume   49.9
_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  Ti0  1  0.97  0.0  0.48  1.0
  Mn  Mn1  1  0.07  0.0  0.17  1.0
  Mn  Mn2  1  0.88  0.93  0.08  1.0
  Cu  Cu3  1  0.62  0.93  0.78  1.0

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