data_Zr2ScTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   131.89
_cell_angle_beta   131.89
_cell_angle_gamma   70.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScTa
_chemical_formula_sum   'Zr2 Sc1 Ta1'
_cell_volume   87.13
_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
  Zr  Zr2  1  0.0  0.0  0.44  1.0
  Zr  Zr3  1  0.0  0.21  0.22  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.21  0.0  0.22  1.0

data_Zr2ScTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   5.43
_cell_angle_alpha   114.06
_cell_angle_beta   114.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScTa
_chemical_formula_sum   'Zr2 Sc1 Ta1'
_cell_volume   87.13
_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
  Zr  Zr0  1  0.56  0.0  0.56  1.0
  Zr  Zr1  1  1.0  0.21  1.0  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.78  0.0  1.0  1.0

Zr Zr Sc Ta