data_SrZr2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   6.24
_cell_angle_alpha   96.75
_cell_angle_beta   96.75
_cell_angle_gamma   33.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Sc
_chemical_formula_sum   'Sr1 Zr2 Sc1'
_cell_volume   111.69
_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
  Sr  Sr1  1  0.13  0.0  0.1  1.0
  Zr  Zr2  1  0.0  0.0  0.26  1.0
  Zr  Zr3  1  0.25  0.0  0.93  1.0
  Sc  Sc0  1  0.0  0.0  0.0  1.0

data_SrZr2Sc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.75
_cell_length_c   6.24
_cell_angle_alpha   96.75
_cell_angle_beta   90.0
_cell_angle_gamma   106.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrZr2Sc
_chemical_formula_sum   'Sr1 Zr2 Sc1'
_cell_volume   111.69
_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
  Sr  Sr0  1  0.0  0.87  0.9  1.0
  Zr  Zr1  1  0.0  0.75  0.07  1.0
  Zr  Zr2  1  0.0  1.0  0.74  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0

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