data_BaTaZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   6.59
_cell_angle_alpha   151.97
_cell_angle_beta   144.21
_cell_angle_gamma   46.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaZn
_chemical_formula_sum   'Ba1 Ta1 Zn1'
_cell_volume   78.4
_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  0.05  1.0
  Ta  Ta1  1  0.0  0.0  0.44  1.0
  Zn  Zn2  1  0.0  0.0  0.64  1.0

data_BaTaZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   4.05
_cell_length_c   6.59
_cell_angle_alpha   107.89
_cell_angle_beta   104.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaZn
_chemical_formula_sum   'Ba1 Ta1 Zn1'
_cell_volume   78.4
_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  0.95  0.95  0.95  1.0
  Ta  Ta1  1  0.56  0.56  0.56  1.0
  Zn  Zn2  1  0.36  0.36  0.36  1.0

Ba Ta Zn
Ba Ta Zn 0 2 o o - 0 1 o o o 1 2 o o o 