data_[Ti8Fe4P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.4656]
_cell_length_b [10.6502]
_cell_length_c [6.3922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti4Fe2P3]
_chemical_formula_sum '[Ti8 Fe4 P6]'
_cell_volume [235.9344]
_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
[
  Ti  Ti0  4  0.5000  0.2076  0.2145  1.0
  Ti  Ti1  2  0.0000  0.0000  0.2417  1.0
  Ti  Ti2  2  0.5000  0.0000  0.5909  1.0
  Fe  Fe3  4  0.0000  0.1233  0.8734  1.0
  P  P4  4  0.0000  0.1712  0.5075  1.0
  P  P5  2  0.5000  0.0000  0.9766  1.0
]