data_MgZr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89
_cell_length_b   5.89
_cell_length_c   5.89
_cell_angle_alpha   147.04
_cell_angle_beta   129.56
_cell_angle_gamma   61.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Se
_chemical_formula_sum   'Mg1 Zr2 Se1'
_cell_volume   85.02
_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  0.34  1.0
  Zr  Zr2  1  0.0  0.0  0.88  1.0
  Zr  Zr3  1  0.67  0.0  0.41  1.0
  Se  Se1  1  0.0  0.51  0.62  1.0

data_MgZr2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.02
_cell_length_c   5.89
_cell_angle_alpha   115.22
_cell_angle_beta   106.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Se
_chemical_formula_sum   'Mg1 Zr2 Se1'
_cell_volume   85.02
_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  0.34  0.34  1.0
  Zr  Zr1  1  0.0  0.41  0.74  1.0
  Zr  Zr2  1  0.0  0.88  0.88  1.0
  Se  Se3  1  0.49  0.11  0.11  1.0

Mg Zr Zr Se
Mg Zr Zr Se 0 3 o o o 0 2 - o o 1 2 - o o 1 3 o - o 
MgZr2Se crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one Zr(2) and two equivalent Se(1) atoms. The Mg(1)-Zr(2) bond length is 2.23 Å. There is one shorter (1.85 Å) and one longer (2.40 Å) Mg(1)-Se(1) bond length. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 1-coordinate geometry to one Zr(2) and two equivalent Se(1) atoms. The Zr(1)-Zr(2) bond length is 2.14 Å. There is one shorter (1.80 Å) and one longer (2.46 Å) Zr(1)-Se(1) bond length. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Mg(1), one Zr(1), and one Se(1) atom. The Zr(2)-Se(1) bond length is 3.24 Å. Se(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Zr(2), and two equivalent Zr(1) atoms.