The material structure described by Mo6Mn6P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one P(1) and four equivalent P(2) atoms. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to two equivalent Mn(2), one P(2), and four equivalent P(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent Mo(2), one P(1), one P(3), and two equivalent P(2) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to one Mo(1), four equivalent Mo(2), one Mn(2), and two equivalent Mn(1) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to one Mo(2), four equivalent Mo(1), one Mn(1), and two equivalent Mn(2) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Mn(2) and six equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Mn6Mo6P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.385
_cell_length_b   9.385
_cell_length_c   3.310
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   252.428
_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
  Mn  Mn0  1  0.809  0.795  0.500  1.0
  Mn  Mn1  1  0.986  0.191  0.500  1.0
  Mn  Mn2  1  0.205  0.014  0.500  1.0
  Mn  Mn3  1  0.741  0.983  0.000  1.0
  Mn  Mn4  1  0.242  0.259  0.000  1.0
  Mn  Mn5  1  0.017  0.758  0.000  1.0
  Mo  Mo6  1  0.491  0.622  0.000  1.0
  Mo  Mo7  1  0.132  0.509  0.000  1.0
  Mo  Mo8  1  0.378  0.868  0.000  1.0
  Mo  Mo9  1  0.858  0.493  0.500  1.0
  Mo  Mo10  1  0.635  0.142  0.500  1.0
  Mo  Mo11  1  0.507  0.365  0.500  1.0
  P  P12  1  0.720  0.570  0.000  1.0
  P  P13  1  0.850  0.280  0.000  1.0
  P  P14  1  0.430  0.150  0.000  1.0
  P  P15  1  0.561  0.841  0.500  1.0
  P  P16  1  0.280  0.439  0.500  1.0
  P  P17  1  0.159  0.720  0.500  1.0
  P  P18  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Mo6Mn6P7 crystallizes in the hexagonal P-6 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one P(1) and four equivalent P(2) atoms. In the second Mo site, Mo(2) is bonded in a 7-coordinate geometry to two equivalent Mn(2), one P(2), and four equivalent P(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one P(2), two equivalent P(1), and two equivalent P(3) atoms. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to two equivalent Mo(2), one P(1), one P(3), and two equivalent P(2) atoms. There are three inequivalent P sites. In the first P site, P(1) is bonded in a 8-coordinate geometry to one Mo(1), four equivalent Mo(2), one Mn(2), and two equivalent Mn(1) atoms. In the second P site, P(2) is bonded in a 8-coordinate geometry to one Mo(2), four equivalent Mo(1), one Mn(1), and two equivalent Mn(2) atoms. In the third P site, P(3) is bonded in a 9-coordinate geometry to three equivalent Mn(2) and six equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Mn6Mo6P7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.385
_cell_length_b   9.385
_cell_length_c   3.310
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   252.428
_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
  Mn  Mn0  1  0.809  0.795  0.500  1.0
  Mn  Mn1  1  0.986  0.191  0.500  1.0
  Mn  Mn2  1  0.205  0.014  0.500  1.0
  Mn  Mn3  1  0.741  0.983  0.000  1.0
  Mn  Mn4  1  0.242  0.259  0.000  1.0
  Mn  Mn5  1  0.017  0.758  0.000  1.0
  Mo  Mo6  1  0.491  0.622  0.000  1.0
  Mo  Mo7  1  0.132  0.509  0.000  1.0
  Mo  Mo8  1  0.378  0.868  0.000  1.0
  Mo  Mo9  1  0.858  0.493  0.500  1.0
  Mo  Mo10  1  0.635  0.142  0.500  1.0
  Mo  Mo11  1  0.507  0.365  0.500  1.0
  P  P12  1  0.720  0.570  0.000  1.0
  P  P13  1  0.850  0.280  0.000  1.0
  P  P14  1  0.430  0.150  0.000  1.0
  P  P15  1  0.561  0.841  0.500  1.0
  P  P16  1  0.280  0.439  0.500  1.0
  P  P17  1  0.159  0.720  0.500  1.0
  P  P18  1  0.000  0.000  0.000  1.0
[/CIF]
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