data_[Fe2P1C1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.1126]
_cell_length_b [3.1126]
_cell_length_c [5.5785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Fe2PC]
_chemical_formula_sum '[Fe2 P1 C1]'
_cell_volume [46.8064]
_cell_formula_units_Z [1]
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
[
  Fe  Fe0  1  0.0000  0.0000  0.7454  1
  Fe  Fe1  1  0.6667  0.3333  0.1024  1
  P  P2  1  0.0000  0.0000  0.3414  1
  C  C3  1  0.6667  0.3333  0.7569  1
]