data_MgZrOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.8
_cell_length_c   5.0
_cell_angle_alpha   106.03
_cell_angle_beta   106.03
_cell_angle_gamma   37.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrOs2
_chemical_formula_sum   'Mg1 Zr1 Os2'
_cell_volume   67.36
_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  Zr3  1  0.82  0.0  0.39  1.0
  Os  Os1  1  0.49  0.0  0.08  1.0
  Os  Os2  1  0.14  0.0  0.7  1.0

data_MgZrOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.8
_cell_length_c   5.0
_cell_angle_alpha   106.03
_cell_angle_beta   90.0
_cell_angle_gamma   108.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrOs2
_chemical_formula_sum   'Mg1 Zr1 Os2'
_cell_volume   67.36
_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  Zr1  1  0.0  0.18  0.61  1.0
  Os  Os2  1  0.0  0.51  0.92  1.0
  Os  Os3  1  0.0  0.86  0.3  1.0

Mg Zr Os Os
Mg Zr Os Os 0 3 o o - 0 2 o o o 1 2 o o o 1 3 + o o 2 3 o o - 
MgZrOs2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MgZrOs2 cluster. Mg(1) is bonded in a 1-coordinate geometry to one Os(2) atom. The Mg(1)-Os(2) bond length is 1.80 Å. Zr(1) is bonded in a linear geometry to one Os(1) and one Os(2) atom. The Zr(1)-Os(1) bond length is 1.87 Å. The Zr(1)-Os(2) bond length is 1.87 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 1-coordinate geometry to one Zr(1) atom. In the second Os site, Os(2) is bonded in a water-like geometry to one Mg(1) and one Zr(1) atom.