data_PmZr2Sc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PmZr2Sc
_chemical_formula_sum   'Pm1 Zr2 Sc1'
_cell_volume   99.75
_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
  Pm  Pm0  1  0.68  0.68  0.68  1.0
  Zr  Zr2  1  0.84  0.84  0.84  1.0
  Zr  Zr3  1  0.52  0.52  0.52  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0

data_PmZr2Sc
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   12.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   PmZr2Sc
_chemical_formula_sum   'Pm3 Zr6 Sc3'
_cell_volume   299.26
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Pm  Pm0  3  0.0  0.0  0.32  1.0
  Zr  Zr1  3  0.0  0.0  0.16  1.0
  Zr  Zr2  3  0.0  0.0  0.48  1.0
  Sc  Sc3  3  0.0  0.0  0.0  1.0

Pm Zr Zr Sc
Pm Zr Zr Sc 0 2 o o o 0 1 o o o 1 3 + + + 
PmScZr2 crystallizes in the trigonal R3m space group. Pm(1) is bonded in a distorted linear geometry to three equivalent Sc(1), one Zr(1), and one Zr(2) atom. All Pm(1)-Sc(1) bond lengths are 3.01 Å. The Pm(1)-Zr(1) bond length is 2.03 Å. The Pm(1)-Zr(2) bond length is 2.03 Å. Sc(1) is bonded to three equivalent Pm(1) and one Zr(1) atom to form distorted corner-sharing ScPm3Zr trigonal pyramids. The Sc(1)-Zr(1) bond length is 2.03 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted linear geometry to one Pm(1) and one Sc(1) atom. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one Pm(1) atom.