data_[Mn39Ga39]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [12.5617]
_cell_length_b [12.5617]
_cell_length_c [7.7129]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnGa]
_chemical_formula_sum '[Mn39 Ga39]'
_cell_volume [1054.0056]
_cell_formula_units_Z [39]
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  9  0.0971  0.5485  0.5484  1
  Mn  Mn1  9  0.1044  0.5522  0.9032  1
  Mn  Mn2  9  0.1301  0.0651  0.0538  1
  Mn  Mn3  9  0.2177  0.4354  0.4249  1
  Mn  Mn4  3  0.0000  0.0000  0.8107  1
  Ga  Ga5  18  0.0412  0.3488  0.6884  1
  Ga  Ga6  9  0.0882  0.1764  0.5689  1
  Ga  Ga7  9  0.2159  0.4319  0.0617  1
  Ga  Ga8  3  0.0000  0.0000  0.3180  1
]