data_Mn3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.5
_cell_length_b   7.5
_cell_length_c   7.5
_cell_angle_alpha   152.25
_cell_angle_beta   152.25
_cell_angle_gamma   39.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Cu
_chemical_formula_sum   'Mn6 Cu2'
_cell_volume   91.19
_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  0.0  0.8  0.0  1.0
  Mn  Mn3  1  0.0  0.0  0.91  1.0
  Mn  Mn4  1  0.0  0.0  0.19  1.0
  Mn  Mn5  1  0.0  0.8  0.53  1.0
  Mn  Mn6  1  0.8  0.0  0.53  1.0
  Mn  Mn7  1  0.8  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.3  1.0
  Cu  Cu1  1  0.0  0.0  0.81  1.0

data_Mn3Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   7.5
_cell_angle_alpha   90.0
_cell_angle_beta   109.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mn3Cu
_chemical_formula_sum   'Mn12 Cu4'
_cell_volume   182.38
_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  4  0.1  0.9  0.2  1.0
  Mn  Mn1  4  0.13  0.4  0.73  1.0
  Mn  Mn2  2  0.19  0.0  0.19  1.0
  Mn  Mn3  2  0.41  0.5  0.91  1.0
  Cu  Cu4  2  0.3  0.0  0.3  1.0
  Cu  Cu5  2  0.31  0.5  0.81  1.0

Mn Mn Mn Mn Mn Mn Cu Cu
Mn Mn Mn Mn Mn Mn Cu Cu 0 2 o + o 1 7 o o o 2 5 - o o 2 6 o o o 3 4 - + o 3 7 o + o 4 7 + o o 