data_[Mn6Al6V4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Al  1.6100  1.2500  0.6750
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9737]
_cell_length_b [4.2059]
_cell_length_c [16.5038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mn3Al3V2]
_chemical_formula_sum '[Mn6 Al6 V4]'
_cell_volume [206.4102]
_cell_formula_units_Z [2]
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  4  0.0000  0.0000  0.1263  1
  Mn  Mn1  2  0.0000  0.5000  0.0000  1
  Al  Al2  4  0.0000  0.0000  0.3734  1
  Al  Al3  2  0.0000  0.5000  0.5000  1
  V  V4  4  0.0000  0.5000  0.2620  1
]