data_BaZrSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.7
_cell_length_b   6.7
_cell_length_c   6.7
_cell_angle_alpha   149.78
_cell_angle_beta   129.07
_cell_angle_gamma   60.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrSc2
_chemical_formula_sum   'Ba1 Zr1 Sc2'
_cell_volume   116.57
_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  0.79  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.88  0.22  1.0
  Sc  Sc2  1  0.75  0.0  0.58  1.0

data_BaZrSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.49
_cell_length_b   5.76
_cell_length_c   6.7
_cell_angle_alpha   115.46
_cell_angle_beta   105.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZrSc2
_chemical_formula_sum   'Ba1 Zr1 Sc2'
_cell_volume   116.57
_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  0.79  0.79  1.0
  Zr  Zr1  1  0.0  0.0  0.0  1.0
  Sc  Sc2  1  0.0  0.58  0.83  1.0
  Sc  Sc3  1  0.12  0.33  0.33  1.0

Ba Zr Sc Sc