The material described by Mg6ZrC crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a single-bond geometry to two equivalent Mg(1), two equivalent Mg(2), and one C(1) atom. In the fourth Mg site, Mg(4) is bonded in a single-bond geometry to two equivalent Mg(2), four equivalent Mg(1), and one C(1) atom. Zr(1) is bonded in a linear geometry to four equivalent Mg(1) and two equivalent C(1) atoms. C(1) is bonded to one Mg(4), two equivalent Mg(3), and two equivalent Zr(1) atoms to form corner-sharing CMg3Zr2 square pyramids. is represented by the CIF file [CIF]
data_Mg6ZrC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.359
_cell_length_b   6.359
_cell_length_c   4.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   104.642
_symmetry_Int_Tables_number   1
_cell_volume   179.583
_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  0.784  0.607  0.000  1.0
  Mg  Mg1  1  0.393  0.216  0.000  1.0
  Mg  Mg2  1  0.297  0.703  0.000  1.0
  Mg  Mg3  1  0.574  0.879  0.500  1.0
  Mg  Mg4  1  0.121  0.426  0.500  1.0
  Mg  Mg5  1  0.090  0.910  0.500  1.0
  Zr  Zr6  1  0.865  0.135  0.000  1.0
  C  C7  1  0.877  0.123  0.500  1.0
[/CIF]
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The material described by Mg6ZrC crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Zr(1) atoms. In the second Mg site, Mg(2) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms. In the third Mg site, Mg(3) is bonded in a single-bond geometry to two equivalent Mg(1), two equivalent Mg(2), and one C(1) atom. In the fourth Mg site, Mg(4) is bonded in a single-bond geometry to two equivalent Mg(2), four equivalent Mg(1), and one C(1) atom. Zr(1) is bonded in a linear geometry to four equivalent Mg(1) and two equivalent C(1) atoms. C(1) is bonded to one Mg(4), two equivalent Mg(3), and two equivalent Zr(1) atoms to form corner-sharing CMg3Zr2 square pyramids. is represented by the CIF file [CIF]
data_Mg6ZrC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.359
_cell_length_b   6.359
_cell_length_c   4.590
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   104.642
_symmetry_Int_Tables_number   1
_cell_volume   179.583
_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  0.784  0.607  0.000  1.0
  Mg  Mg1  1  0.393  0.216  0.000  1.0
  Mg  Mg2  1  0.297  0.703  0.000  1.0
  Mg  Mg3  1  0.574  0.879  0.500  1.0
  Mg  Mg4  1  0.121  0.426  0.500  1.0
  Mg  Mg5  1  0.090  0.910  0.500  1.0
  Zr  Zr6  1  0.865  0.135  0.000  1.0
  C  C7  1  0.877  0.123  0.500  1.0
[/CIF]
.