data_ZrSc4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   99.43
_cell_angle_beta   99.43
_cell_angle_gamma   132.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc4
_chemical_formula_sum   'Zr1 Sc4'
_cell_volume   119.36
_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  Zr4  1  0.0  0.0  0.0  1.0
  Sc  Sc0  1  0.5  0.37  0.0  1.0
  Sc  Sc1  1  0.74  0.13  0.27  1.0
  Sc  Sc2  1  0.13  0.26  0.27  1.0
  Sc  Sc3  1  0.89  0.5  0.0  1.0

data_ZrSc4
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.54
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   80.57
_cell_angle_beta   66.13
_cell_angle_gamma   66.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc4
_chemical_formula_sum   'Zr1 Sc4'
_cell_volume   119.36
_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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.13  0.61  0.73  1.0
  Sc  Sc2  1  0.26  0.87  0.73  1.0
  Sc  Sc3  1  0.37  0.13  0.0  1.0
  Sc  Sc4  1  0.5  0.39  0.0  1.0

Zr Sc Sc Sc Sc
Zr Sc Sc Sc Sc 0 3 o o o 0 1 o o o 1 4 o o o 2 3 + o o 