data_ZrSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   5.13
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc3
_chemical_formula_sum   'Zr1 Sc3'
_cell_volume   95.77
_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  Zr3  1  0.64  0.56  0.92  1.0
  Sc  Sc0  1  0.64  0.0  0.03  1.0
  Sc  Sc1  1  0.0  0.0  0.83  1.0
  Sc  Sc2  1  0.0  0.56  0.74  1.0

data_ZrSc3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.13
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc3
_chemical_formula_sum   'Zr1 Sc3'
_cell_volume   95.77
_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  0.64  0.56  0.92  1.0
  Sc  Sc1  1  -0.0  0.56  0.74  1.0
  Sc  Sc2  1  0.0  0.0  0.83  1.0
  Sc  Sc3  1  0.64  0.0  0.03  1.0

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