data_MnCu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   20.68
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu5
_chemical_formula_sum   'Mn1 Cu5'
_cell_volume   69.39
_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
  Mn  Mn5  1  0.0  0.0  0.95  1.0
  Cu  Cu0  1  0.11  0.0  0.43  1.0
  Cu  Cu1  1  0.11  0.0  0.95  1.0
  Cu  Cu2  1  0.11  0.0  0.48  1.0
  Cu  Cu3  1  0.0  0.0  0.47  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0

data_MnCu5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.45
_cell_length_b   4.21
_cell_length_c   6.83
_cell_angle_alpha   90.0
_cell_angle_beta   100.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu5
_chemical_formula_sum   'Mn1 Cu5'
_cell_volume   69.39
_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
  Mn  Mn0  1  0.05  0.0  0.05  1.0
  Cu  Cu1  1  0.05  0.11  0.05  1.0
  Cu  Cu2  1  0.52  0.11  0.52  1.0
  Cu  Cu3  1  0.53  0.0  0.53  1.0
  Cu  Cu4  1  0.57  0.11  0.57  1.0
  Cu  Cu5  1  1.0  0.0  1.0  1.0

Mn Cu Cu Cu Cu Cu
Mn Cu Cu Cu Cu Cu 0 5 o o + 0 2 o o o 1 3 o o o 1 4 o o o 3 4 o o o 