data_Mn2NbCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   136.11
_cell_angle_beta   134.17
_cell_angle_gamma   65.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NbCu
_chemical_formula_sum   'Mn2 Nb1 Cu1'
_cell_volume   55.05
_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  Mn1  1  0.0  0.88  0.06  1.0
  Mn  Mn2  1  0.0  0.0  0.03  1.0
  Nb  Nb3  1  0.8  0.0  0.06  1.0
  Cu  Cu0  1  0.0  0.0  0.1  1.0

data_Mn2NbCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.61
_cell_length_b   3.76
_cell_length_c   4.83
_cell_angle_alpha   112.91
_cell_angle_beta   111.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2NbCu
_chemical_formula_sum   'Mn2 Nb1 Cu1'
_cell_volume   55.05
_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  0.94  0.82  0.82  1.0
  Mn  Mn1  1  0.97  0.97  0.97  1.0
  Nb  Nb2  1  0.75  0.94  0.75  1.0
  Cu  Cu3  1  0.9  0.9  0.9  1.0

Mn Mn Nb Cu
Mn Mn Nb Cu 0 3 o + o 0 2 - + o 1 3 o o o 2 3 + o o 