data_TaMn2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaMn2Cu
_chemical_formula_sum   'Ta1 Mn2 Cu1'
_cell_volume   53.75
_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
  Ta  Ta3  1  0.98  0.98  0.0  1.0
  Mn  Mn1  1  0.0  0.98  0.72  1.0
  Mn  Mn2  1  0.98  0.0  0.72  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0

data_TaMn2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.59
_cell_length_b   5.59
_cell_length_c   3.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaMn2Cu
_chemical_formula_sum   'Ta2 Mn4 Cu2'
_cell_volume   107.49
_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
  Ta  Ta0  2  0.48  0.5  -0.0  1.0
  Mn  Mn1  4  0.49  0.49  0.72  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0

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