data_[Mn12P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cccm]
_cell_length_a [17.2073]
_cell_length_b [29.8039]
_cell_length_c [4.5227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [66]
_chemical_formula_structural [Mn3P2]
_chemical_formula_sum '[Mn12 P8]'
_cell_volume [2319.4506]
_cell_formula_units_Z [4]
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  8  0.1151  0.4672  0.5000  1
  Mn  Mn1  4  0.0000  0.5000  0.2500  1
  P  P2  8  0.1008  0.4546  0.0000  1
]