data_MnFe2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.4
_cell_length_b   4.04
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   99.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2Cu
_chemical_formula_sum   'Mn1 Fe2 Cu1'
_cell_volume   45.81
_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  Fe1  1  0.96  0.02  0.57  1.0
  Fe  Fe2  1  0.62  0.02  0.15  1.0
  Cu  Cu0  1  0.79  0.0  0.36  1.0

data_MnFe2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.4
_cell_length_b   4.04
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   99.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2Cu
_chemical_formula_sum   'Mn1 Fe2 Cu1'
_cell_volume   45.81
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.62  0.02  0.15  1.0
  Fe  Fe2  1  0.96  0.02  0.57  1.0
  Cu  Cu3  1  0.79  0.0  0.36  1.0

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