data_Ba2TiZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.8
_cell_length_b   5.8
_cell_length_c   6.58
_cell_angle_alpha   100.53
_cell_angle_beta   100.53
_cell_angle_gamma   37.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiZn
_chemical_formula_sum   'Ba2 Ti1 Zn1'
_cell_volume   131.77
_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  0.99  0.0  0.65  1.0
  Ba  Ba1  1  0.73  0.0  0.81  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.86  0.0  0.23  1.0

data_Ba2TiZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.72
_cell_length_b   5.8
_cell_length_c   6.58
_cell_angle_alpha   100.53
_cell_angle_beta   90.0
_cell_angle_gamma   108.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiZn
_chemical_formula_sum   'Ba2 Ti1 Zn1'
_cell_volume   131.77
_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  0.01  0.35  1.0
  Ba  Ba1  1  0.0  0.27  0.19  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.0  0.14  0.77  1.0

Ba Ba Ti Zn