data_BaZn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   116.4
_cell_angle_beta   116.4
_cell_angle_gamma   116.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn3
_chemical_formula_sum   'Ba1 Zn3'
_cell_volume   107.4
_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  0.0  0.0  1.0
  Zn  Zn1  1  0.0  0.98  0.17  1.0
  Zn  Zn2  1  0.42  0.51  0.17  1.0
  Zn  Zn3  1  0.58  0.51  0.17  1.0

data_BaZn3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   116.4
_cell_angle_beta   101.08
_cell_angle_gamma   101.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn3
_chemical_formula_sum   'Ba1 Zn3'
_cell_volume   107.4
_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  0.0  0.0  1.0
  Zn  Zn1  1  0.17  0.59  0.65  1.0
  Zn  Zn2  1  0.17  0.74  0.65  1.0
  Zn  Zn3  1  0.17  0.17  0.19  1.0

Ba Zn Zn Zn