data_BaMn2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   147.65
_cell_angle_beta   127.5
_cell_angle_gamma   63.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Zn
_chemical_formula_sum   'Ba1 Mn2 Zn1'
_cell_volume   92.22
_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  0.68  0.0  0.67  1.0
  Mn  Mn1  1  0.0  0.0  0.86  1.0
  Mn  Mn2  1  0.0  0.67  0.46  1.0
  Zn  Zn3  1  0.0  0.0  0.59  1.0

data_BaMn2Zn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   5.34
_cell_length_c   6.03
_cell_angle_alpha   116.25
_cell_angle_beta   106.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMn2Zn
_chemical_formula_sum   'Ba1 Mn2 Zn1'
_cell_volume   92.22
_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  0.0  0.67  0.99  1.0
  Mn  Mn1  1  0.0  0.86  0.86  1.0
  Mn  Mn2  1  0.33  0.79  0.79  1.0
  Zn  Zn3  1  0.0  0.59  0.59  1.0

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