data_MnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.88
_cell_length_b   6.88
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   158.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2
_chemical_formula_sum   'Mn2 Cu4'
_cell_volume   72.88
_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  Mn4  1  0.28  0.04  0.15  1.0
  Mn  Mn5  1  0.28  0.96  0.05  1.0
  Cu  Cu0  1  0.28  0.52  0.15  1.0
  Cu  Cu1  1  0.28  0.48  0.05  1.0
  Cu  Cu2  1  0.28  0.0  0.05  1.0
  Cu  Cu3  1  0.28  1.0  0.15  1.0

data_MnCu2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.57
_cell_length_b   4.2
_cell_length_c   6.88
_cell_angle_alpha   90.0
_cell_angle_beta   100.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MnCu2
_chemical_formula_sum   'Mn2 Cu4'
_cell_volume   72.88
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  Mn0  2  0.04  0.45  0.54  1.0
  Cu  Cu1  2  0.0  0.55  0.5  1.0
  Cu  Cu2  2  0.48  0.55  0.98  1.0

Mn Mn Cu Cu Cu Cu