data_Zr2ScTa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   132.39
_cell_angle_beta   132.39
_cell_angle_gamma   69.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScTa
_chemical_formula_sum   'Zr2 Sc1 Ta1'
_cell_volume   87.11
_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  0.48  1.0
  Zr  Zr3  1  0.2  0.0  0.24  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Ta  Ta1  1  0.0  0.2  0.24  1.0

data_Zr2ScTa
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   5.46
_cell_angle_alpha   113.8
_cell_angle_beta   113.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScTa
_chemical_formula_sum   'Zr2 Sc1 Ta1'
_cell_volume   87.11
_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  0.52  0.0  0.52  1.0
  Zr  Zr1  1  0.76  0.0  0.96  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.96  0.2  0.96  1.0

Zr Zr Sc Ta
Zr Zr Sc Ta 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 2 3 o o o 