data_[Mn16P2C4]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0949]
_cell_length_b [9.1547]
_cell_length_c [4.0754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7136]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mn8PC2]
_chemical_formula_sum '[Mn16 P2 C4]'
_cell_volume [217.7897]
_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  8  0.2061  0.1288  0.0991  1
  Mn  Mn1  4  0.0000  0.2449  0.5000  1
  Mn  Mn2  4  0.1094  0.5000  0.3051  1
  P  P3  2  0.0000  0.0000  0.5000  1
  C  C4  4  0.0000  0.3132  0.0000  1
]