data_MnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.89
_cell_length_b   3.89
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu
_chemical_formula_sum   'Mn2 Cu2'
_cell_volume   83.24
_cell_formula_units_Z   2
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
  Mn  Mn2  1  0.95  0.12  0.53  1.0
  Mn  Mn3  1  0.0  0.25  0.36  1.0
  Cu  Cu0  1  0.95  0.12  0.16  1.0
  Cu  Cu1  1  0.0  0.25  0.34  1.0

data_MnCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.74
_cell_length_b   3.89
_cell_length_c   6.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnCu
_chemical_formula_sum   'Mn4 Cu4'
_cell_volume   166.47
_cell_formula_units_Z   4
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
  Mn  Mn0  2  0.18  0.0  0.53  1.0
  Mn  Mn1  2  0.24  0.0  0.36  1.0
  Cu  Cu2  2  0.18  0.0  0.16  1.0
  Cu  Cu3  2  0.24  0.0  0.34  1.0

Mn Mn Cu Cu