data_Zr3Sc5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45
_cell_length_b   6.45
_cell_length_c   4.54
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Sc5
_chemical_formula_sum   'Zr3 Sc5'
_cell_volume   189.17
_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  Zr5  1  0.56  0.0  0.0  1.0
  Zr  Zr6  1  0.56  0.79  0.27  1.0
  Zr  Zr7  1  0.56  0.21  0.27  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.28  0.72  0.0  1.0
  Sc  Sc2  1  0.28  0.28  0.0  1.0
  Sc  Sc3  1  0.8  0.0  0.27  1.0
  Sc  Sc4  1  0.32  0.0  0.27  1.0

data_Zr3Sc5
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.54
_cell_length_b   6.45
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Zr3Sc5
_chemical_formula_sum   'Zr3 Sc5'
_cell_volume   189.17
_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
  Zr  Zr0  2  0.27  0.21  0.56  1.0
  Zr  Zr1  1  0.0  0.0  0.56  1.0
  Sc  Sc2  2  0.0  0.28  0.28  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Sc  Sc4  1  0.27  0.0  0.32  1.0
  Sc  Sc5  1  0.27  0.0  0.8  1.0

Zr Zr Zr Sc Sc Sc Sc Sc
Zr Zr Zr Sc Sc Sc Sc Sc 0 7 o o o 0 2 o o o 0 1 o - o 0 6 o o o 0 4 o - o 0 5 o o o 1 4 o o o 1 7 o + o 1 6 o + o 2 7 o o o 2 5 o o o 2 6 o o o 3 6 - o o 3 4 o - o 3 5 o o o 3 7 o o o 4 7 o + o 5 7 o o o 