data_BaScZn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   3.54
_cell_angle_alpha   90.7
_cell_angle_beta   90.7
_cell_angle_gamma   91.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScZn2
_chemical_formula_sum   'Ba1 Sc1 Zn2'
_cell_volume   101.2
_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  0.73  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.83  0.08  0.77  1.0
  Zn  Zn3  1  0.83  0.92  0.77  1.0

data_BaScZn2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.54
_cell_length_b   5.35
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.7
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   BaScZn2
_chemical_formula_sum   'Ba1 Sc1 Zn2'
_cell_volume   101.26
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.73  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  2  0.77  0.08  0.83  1.0

Ba Sc Zn Zn