data_MnZnCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   131.1
_cell_angle_beta   131.1
_cell_angle_gamma   71.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZnCu2
_chemical_formula_sum   'Mn1 Zn1 Cu2'
_cell_volume   51.92
_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
  Zn  Zn3  1  0.88  0.0  0.84  1.0
  Cu  Cu0  1  0.0  0.0  0.68  1.0
  Cu  Cu1  1  0.0  0.88  0.84  1.0

data_MnZnCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   4.54
_cell_angle_alpha   114.45
_cell_angle_beta   114.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnZnCu2
_chemical_formula_sum   'Mn1 Zn1 Cu2'
_cell_volume   51.92
_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
  Zn  Zn1  1  0.84  0.96  0.96  1.0
  Cu  Cu2  1  0.68  0.68  0.68  1.0
  Cu  Cu3  1  0.96  0.84  0.96  1.0

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