data_MnFeCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72
_cell_length_b   8.72
_cell_length_c   8.72
_cell_angle_alpha   16.75
_cell_angle_beta   16.75
_cell_angle_gamma   16.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeCu2
_chemical_formula_sum   'Mn1 Fe1 Cu2'
_cell_volume   48.1
_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  Mn3  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.0  0.0  0.9  1.0
  Cu  Cu0  1  0.0  0.0  0.44  1.0
  Cu  Cu1  1  0.0  0.0  0.35  1.0

data_MnFeCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.4
_cell_length_b   2.54
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   99.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnFeCu2
_chemical_formula_sum   'Mn2 Fe2 Cu4'
_cell_volume   96.21
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.1  1.0
  Cu  Cu2  2  0.0  0.0  0.56  1.0
  Cu  Cu3  2  0.0  0.0  0.65  1.0

Mn Fe Cu Cu
Mn Fe Cu Cu 0 1 o o - 2 3 o o o 