data_MgZr2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Co
_chemical_formula_sum   'Mg1 Zr2 Co1'
_cell_volume   77.67
_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  Mg1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.5  0.5  0.6  1.0
  Zr  Zr3  1  0.5  0.5  0.0  1.0
  Co  Co0  1  0.0  0.0  0.3  1.0

data_MgZr2Co
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.01
_cell_length_b   3.01
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   MgZr2Co
_chemical_formula_sum   'Mg1 Zr2 Co1'
_cell_volume   77.67
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  Zr1  1  0.5  0.5  0.0  1.0
  Zr  Zr2  1  0.5  0.5  0.6  1.0
  Co  Co3  1  0.0  0.0  0.3  1.0

Mg Zr Zr Co
Mg Zr Zr Co 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 o o o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 1 + o o 1 1 o + o 1 2 o o + 2 3 + + o 2 3 + o o 2 3 o + o 2 3 o o o 3 3 + o o 3 3 o + o 
MgZr2Co crystallizes in the monoclinic Cm space group. Mg(1) is bonded to four equivalent Zr(2) and one Co(1) atom to form a mixture of corner and edge-sharing MgZr4Co square pyramids. There are a spread of Mg(1)-Zr(2) bond distances ranging from 2.11-2.14 Å. The Mg(1)-Co(1) bond length is 2.58 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Zr(2), four equivalent Zr(1), and four equivalent Co(1) atoms. The Zr(1)-Zr(2) bond length is 3.44 Å. All Zr(1)-Zr(1) bond lengths are 3.01 Å. There are a spread of Zr(1)-Co(1) bond distances ranging from 3.33-3.35 Å. In the second Zr site, Zr(2) is bonded in a square co-planar geometry to four equivalent Mg(1) and one Zr(1) atom. Co(1) is bonded in a distorted single-bond geometry to one Mg(1) and four equivalent Zr(1) atoms.