data_BaMnZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.43
_cell_angle_alpha   109.58
_cell_angle_beta   109.58
_cell_angle_gamma   57.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnZn2
_chemical_formula_sum   'Ba1 Mn1 Zn2'
_cell_volume   100.08
_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  0.69  0.0  0.02  1.0
  Mn  Mn1  1  0.12  0.0  0.58  1.0
  Zn  Zn2  1  0.34  0.0  0.84  1.0
  Zn  Zn3  1  0.2  0.0  0.4  1.0

data_BaMnZn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.46
_cell_length_c   6.43
_cell_angle_alpha   109.58
_cell_angle_beta   90.0
_cell_angle_gamma   118.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMnZn2
_chemical_formula_sum   'Ba1 Mn1 Zn2'
_cell_volume   100.08
_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  0.31  0.98  1.0
  Mn  Mn1  1  0.0  0.88  0.42  1.0
  Zn  Zn2  1  0.0  0.66  0.16  1.0
  Zn  Zn3  1  0.0  0.8  0.6  1.0

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