data_[Mn12Cr12P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Cr  1.6600  1.4000  0.9400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [12.7686]
_cell_length_b [4.4264]
_cell_length_c [9.0080]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.9211]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Mn3Cr3P2]
_chemical_formula_sum '[Mn12 Cr12 P8]'
_cell_volume [360.4974]
_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  4  0.0312  0.9893  0.6760  1.0
  Mn  Mn1  4  0.1478  0.5096  0.6210  1.0
  Mn  Mn2  4  0.1725  0.2384  0.3946  1.0
  Cr  Cr3  4  0.0770  0.7724  0.1804  1.0
  Cr  Cr4  4  0.1021  0.2310  0.0230  1.0
  Cr  Cr5  4  0.2213  0.7619  0.0483  1.0
  P  P6  4  0.0384  0.4949  0.7433  1.0
  P  P7  4  0.2062  0.0024  0.6623  1.0
]