data_MgZrSb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   6.14
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrSb4
_chemical_formula_sum   'Mg1 Zr1 Sb4'
_cell_volume   163.86
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Zr  Zr5  1  0.51  0.51  0.51  1.0
  Sb  Sb1  1  0.43  0.43  0.26  1.0
  Sb  Sb2  1  0.43  0.26  0.43  1.0
  Sb  Sb3  1  0.26  0.43  0.43  1.0
  Sb  Sb4  1  0.26  0.26  0.26  1.0

data_MgZrSb4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.14
_cell_length_b   6.14
_cell_length_c   15.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgZrSb4
_chemical_formula_sum   'Mg3 Zr3 Sb12'
_cell_volume   491.57
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.49  1.0
  Sb  Sb2  9  0.11  0.06  0.63  1.0
  Sb  Sb3  3  0.0  0.0  0.74  1.0

Mg Zr Sb Sb Sb Sb
Mg Zr Sb Sb Sb Sb 0 5 - o o 0 5 o - o 0 5 o o - 0 5 o o o 0 3 - o o 0 3 o o - 0 2 - o o 0 2 o - o 0 4 o - o 0 4 o o - 1 4 o o o 1 3 o o o 1 2 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
MgZrSb4 crystallizes in the trigonal R3m space group. Mg(1) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. All Mg(1)-Sb(1) bond lengths are 3.34 Å. Zr(1) is bonded in a 6-coordinate geometry to three equivalent Sb(1) and three equivalent Sb(2) atoms. All Zr(1)-Sb(1) bond lengths are 2.25 Å. All Zr(1)-Sb(2) bond lengths are 3.74 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(2) is bonded in a 6-coordinate geometry to three equivalent Zr(1) and three equivalent Sb(1) atoms. All Sb(2)-Sb(1) bond lengths are 1.76 Å. In the second Sb site, Sb(1) is bonded in a 2-coordinate geometry to two equivalent Mg(1), one Zr(1), one Sb(2), and two equivalent Sb(1) atoms. Both Sb(1)-Sb(1) bond lengths are 1.02 Å.