data_Ba2MnZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82
_cell_length_b   5.82
_cell_length_c   5.82
_cell_angle_alpha   123.13
_cell_angle_beta   120.65
_cell_angle_gamma   86.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnZn
_chemical_formula_sum   'Ba2 Mn1 Zn1'
_cell_volume   134.88
_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
  Ba  Ba0  1  0.77  0.0  0.1  1.0
  Ba  Ba1  1  0.0  0.88  0.12  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.0  0.23  1.0

data_Ba2MnZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.54
_cell_length_b   5.76
_cell_length_c   5.82
_cell_angle_alpha   119.67
_cell_angle_beta   118.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnZn
_chemical_formula_sum   'Ba2 Mn1 Zn1'
_cell_volume   134.88
_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
  Ba  Ba0  1  0.67  0.9  0.67  1.0
  Ba  Ba1  1  0.88  0.76  0.76  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.77  0.77  0.77  1.0

Ba Ba Mn Zn
Ba Ba Mn Zn 0 3 + o o 1 3 o + o 1 2 o + o 2 3 o o o 