data_Mg2ZrW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.84
_cell_length_b   4.76
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrW
_chemical_formula_sum   'Mg2 Zr1 W1'
_cell_volume   77.22
_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  0.42  0.38  0.52  1.0
  Mg  Mg1  1  0.42  0.38  0.2  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  W  W2  1  0.0  0.0  0.86  1.0

data_Mg2ZrW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   4.76
_cell_length_c   5.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrW
_chemical_formula_sum   'Mg2 Zr1 W1'
_cell_volume   77.22
_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  0.42  0.38  0.2  1.0
  Mg  Mg1  1  0.42  0.38  0.52  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.86  1.0

Mg Mg Zr W
Mg2ZrW crystallizes in the triclinic P1 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 6-coordinate geometry to one Mg(2), two equivalent Mg(1), and three equivalent W(1) atoms. The Mg(1)-Mg(2) bond length is 1.79 Å. Both Mg(1)-Mg(1) bond lengths are 2.84 Å. There are a spread of Mg(1)-W(1) bond distances ranging from 2.93-3.73 Å. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to one Mg(1) and one Zr(1) atom. The Mg(2)-Zr(1) bond length is 2.46 Å. Zr(1) is bonded in a single-bond geometry to one Mg(2) and one W(1) atom. The Zr(1)-W(1) bond length is 0.81 Å. W(1) is bonded in a single-bond geometry to three equivalent Mg(1) and one Zr(1) atom.