The structure described by MgCrF6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted MgF6 octahedra that share corners with three equivalent Cr(1)F6 octahedra and  a faceface with one Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. Cr(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CrF6 octahedra that share corners with three equivalent Mg(1)F6 octahedra and  a faceface with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. There are six inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Mg(1) and one Cr(1) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Mg(1) and one Cr(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Mg(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.644
_cell_length_b   5.663
_cell_length_c   5.708
_cell_angle_alpha   54.333
_cell_angle_beta   54.085
_cell_angle_gamma   54.388
_symmetry_Int_Tables_number   1
_cell_volume   111.745
_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  0.187  0.186  0.201  1.0
  Cr  Cr1  1  0.004  0.999  0.998  1.0
  F  F2  1  0.362  0.080  0.804  1.0
  F  F3  1  0.083  0.811  0.357  1.0
  F  F4  1  0.200  0.611  0.966  1.0
  F  F5  1  0.956  0.208  0.615  1.0
  F  F6  1  0.613  0.961  0.206  1.0
  F  F7  1  0.810  0.356  0.079  1.0
[/CIF]
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The structure described by MgCrF6 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted MgF6 octahedra that share corners with three equivalent Cr(1)F6 octahedra and  a faceface with one Cr(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. Cr(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CrF6 octahedra that share corners with three equivalent Mg(1)F6 octahedra and  a faceface with one Mg(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-40°. There are six inequivalent F sites. In the first F site, F(1) is bonded in an L-shaped geometry to one Mg(1) and one Cr(1) atom. In the second F site, F(2) is bonded in an L-shaped geometry to one Mg(1) and one Cr(1) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Mg(1) and one Cr(1) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one Mg(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.644
_cell_length_b   5.663
_cell_length_c   5.708
_cell_angle_alpha   54.333
_cell_angle_beta   54.085
_cell_angle_gamma   54.388
_symmetry_Int_Tables_number   1
_cell_volume   111.745
_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  0.187  0.186  0.201  1.0
  Cr  Cr1  1  0.004  0.999  0.998  1.0
  F  F2  1  0.362  0.080  0.804  1.0
  F  F3  1  0.083  0.811  0.357  1.0
  F  F4  1  0.200  0.611  0.966  1.0
  F  F5  1  0.956  0.208  0.615  1.0
  F  F6  1  0.613  0.961  0.206  1.0
  F  F7  1  0.810  0.356  0.079  1.0
[/CIF]
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