data_Mn3As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   2.67
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   110.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3As
_chemical_formula_sum   'Mn3 As1'
_cell_volume   48.13
_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  Mn1  1  0.25  0.2  0.33  1.0
  Mn  Mn2  1  0.25  0.8  0.33  1.0
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.51  0.0  0.0  1.0

data_Mn3As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.67
_cell_length_b   4.39
_cell_length_c   4.39
_cell_angle_alpha   110.38
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3As
_chemical_formula_sum   'Mn3 As1'
_cell_volume   48.13
_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  0.0  0.0  0.0  1.0
  Mn  Mn1  1  0.33  0.25  0.8  1.0
  Mn  Mn2  1  0.33  0.25  0.2  1.0
  As  As3  1  -0.0  0.51  0.0  1.0

Mn Mn Mn As
Mn3As crystallizes in the triclinic P1 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to two equivalent Mn(2), two equivalent Mn(3), and two equivalent As(1) atoms. There is one shorter (1.74 Å) and one longer (2.65 Å) Mn(1)-Mn(2) bond length. There is one shorter (1.45 Å) and one longer (2.12 Å) Mn(1)-Mn(3) bond length. There is one shorter (1.86 Å) and one longer (2.41 Å) Mn(1)-As(1) bond length. In the second Mn site, Mn(2) is bonded in a distorted single-bond geometry to two equivalent Mn(1) and one As(1) atom. The Mn(2)-As(1) bond length is 1.45 Å. In the third Mn site, Mn(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Mn(1) and one As(1) atom. The Mn(3)-As(1) bond length is 2.17 Å. As(1) is bonded in a 1-coordinate geometry to one Mn(2), one Mn(3), and two equivalent Mn(1) atoms.