The compound described by ZrMnGa is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Mn(3), two equivalent Mn(1), two equivalent Mn(2), three equivalent Ga(1), and four equivalent Ga(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Mn(1); two equivalent Mn(3); four equivalent Mn(2); two equivalent Ga(2); and three equivalent Ga(1) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Mn(3), two equivalent Mn(1), two equivalent Mn(2), three equivalent Ga(1), and four equivalent Ga(2) atoms. In the fourth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Mn(1), two equivalent Mn(3), four equivalent Mn(2), two equivalent Ga(2), and three equivalent Ga(1) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Ga(1); and four equivalent Ga(2) atoms to form distorted MnZr6Ga6 cuboctahedra that share corners with four equivalent Mn(1)Zr6Ga6 cuboctahedra, corners with four equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra, edges with two equivalent Mn(1)Zr6Ga6 cuboctahedra, faces with six equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra, and faces with eight equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1); four Zr(2,2); two equivalent Mn(2); two equivalent Mn(3); and two equivalent Ga(1) atoms. In the third Mn site, Mn(3) is bonded in a 12-coordinate geometry to two equivalent Zr(1); four Zr(2,2); four equivalent Mn(2); and two equivalent Ga(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to three Zr(1,1); three equivalent Zr(2); one Mn(1); one Mn(3); two equivalent Mn(2); and two equivalent Ga(2) atoms to form distorted GaZr6Mn4Ga2 cuboctahedra that share corners with two equivalent Mn(1)Zr6Ga6 cuboctahedra, corners with four equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra, edges with six equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra, faces with two equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra, faces with three equivalent Mn(1)Zr6Ga6 cuboctahedra, and faces with six equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra. In the second Ga site, Ga(2) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Mn(1); two equivalent Ga(1); and two equivalent Ga(2) atoms to form distorted GaZr6Mn2Ga4 cuboctahedra that share corners with four equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra, corners with four equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra, edges with two equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra, faces with four equivalent Mn(1)Zr6Ga6 cuboctahedra, faces with four equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra, and faces with six equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrMnGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.091
_cell_length_b   5.091
_cell_length_c   8.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.363
_symmetry_Int_Tables_number   1
_cell_volume   191.097
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.335  0.665  0.192  1.0
  Zr  Zr1  1  0.670  0.330  0.324  1.0
  Zr  Zr2  1  0.670  0.330  0.676  1.0
  Zr  Zr3  1  0.335  0.665  0.808  1.0
  Mn  Mn4  1  0.835  0.165  0.000  1.0
  Mn  Mn5  1  0.185  0.375  0.500  1.0
  Mn  Mn6  1  0.625  0.815  0.500  1.0
  Mn  Mn7  1  0.175  0.825  0.500  1.0
  Ga  Ga8  1  0.995  0.005  0.267  1.0
  Ga  Ga9  1  0.995  0.005  0.733  1.0
  Ga  Ga10  1  0.833  0.654  0.000  1.0
  Ga  Ga11  1  0.346  0.167  0.000  1.0
[/CIF]
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The compound described by ZrMnGa is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Mn(3), two equivalent Mn(1), two equivalent Mn(2), three equivalent Ga(1), and four equivalent Ga(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one Mn(1); two equivalent Mn(3); four equivalent Mn(2); two equivalent Ga(2); and three equivalent Ga(1) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Mn(3), two equivalent Mn(1), two equivalent Mn(2), three equivalent Ga(1), and four equivalent Ga(2) atoms. In the fourth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Mn(1), two equivalent Mn(3), four equivalent Mn(2), two equivalent Ga(2), and three equivalent Ga(1) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Ga(1); and four equivalent Ga(2) atoms to form distorted MnZr6Ga6 cuboctahedra that share corners with four equivalent Mn(1)Zr6Ga6 cuboctahedra, corners with four equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra, edges with two equivalent Mn(1)Zr6Ga6 cuboctahedra, faces with six equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra, and faces with eight equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra. In the second Mn site, Mn(2) is bonded in a 12-coordinate geometry to two equivalent Zr(1); four Zr(2,2); two equivalent Mn(2); two equivalent Mn(3); and two equivalent Ga(1) atoms. In the third Mn site, Mn(3) is bonded in a 12-coordinate geometry to two equivalent Zr(1); four Zr(2,2); four equivalent Mn(2); and two equivalent Ga(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to three Zr(1,1); three equivalent Zr(2); one Mn(1); one Mn(3); two equivalent Mn(2); and two equivalent Ga(2) atoms to form distorted GaZr6Mn4Ga2 cuboctahedra that share corners with two equivalent Mn(1)Zr6Ga6 cuboctahedra, corners with four equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra, edges with six equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra, faces with two equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra, faces with three equivalent Mn(1)Zr6Ga6 cuboctahedra, and faces with six equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra. In the second Ga site, Ga(2) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Mn(1); two equivalent Ga(1); and two equivalent Ga(2) atoms to form distorted GaZr6Mn2Ga4 cuboctahedra that share corners with four equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra, corners with four equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra, edges with two equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra, faces with four equivalent Mn(1)Zr6Ga6 cuboctahedra, faces with four equivalent Ga(2)Zr6Mn2Ga4 cuboctahedra, and faces with six equivalent Ga(1)Zr6Mn4Ga2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrMnGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.091
_cell_length_b   5.091
_cell_length_c   8.461
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.363
_symmetry_Int_Tables_number   1
_cell_volume   191.097
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.335  0.665  0.192  1.0
  Zr  Zr1  1  0.670  0.330  0.324  1.0
  Zr  Zr2  1  0.670  0.330  0.676  1.0
  Zr  Zr3  1  0.335  0.665  0.808  1.0
  Mn  Mn4  1  0.835  0.165  0.000  1.0
  Mn  Mn5  1  0.185  0.375  0.500  1.0
  Mn  Mn6  1  0.625  0.815  0.500  1.0
  Mn  Mn7  1  0.175  0.825  0.500  1.0
  Ga  Ga8  1  0.995  0.005  0.267  1.0
  Ga  Ga9  1  0.995  0.005  0.733  1.0
  Ga  Ga10  1  0.833  0.654  0.000  1.0
  Ga  Ga11  1  0.346  0.167  0.000  1.0
[/CIF]
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