data_[Mn6Al2As6]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.8303]
_cell_length_b [7.3605]
_cell_length_c [18.1244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mn3AlAs3]
_chemical_formula_sum '[Mn6 Al2 As6]'
_cell_volume [777.7938]
_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  0.1154  0.1991  0.4518  1
  Mn  Mn1  2  0.1294  0.0000  0.5717  1
  Al  Al2  2  0.2741  0.5000  0.4872  1
  As  As3  4  0.4261  0.2217  0.5691  1
  As  As4  2  0.4106  0.0000  0.3993  1
]