data_MnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   144.01
_cell_angle_beta   135.99
_cell_angle_gamma   58.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2
_chemical_formula_sum   'Mn1 Cu2'
_cell_volume   38.25
_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  Mn2  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.0  0.0  0.64  1.0
  Cu  Cu1  1  0.0  0.0  0.32  1.0

data_MnCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   3.41
_cell_length_c   4.55
_cell_angle_alpha   112.0
_cell_angle_beta   108.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2
_chemical_formula_sum   'Mn1 Cu2'
_cell_volume   38.25
_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
  Cu  Cu1  1  0.36  0.36  0.36  1.0
  Cu  Cu2  1  0.68  0.68  0.68  1.0

Mn Cu Cu
Mn Cu Cu 0 1 o o - 0 2 o o o 1 2 o o o 