data_[Ti3Fe5P4]
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 [Pm]
_cell_length_a [5.9366]
_cell_length_b [3.5843]
_cell_length_c [6.7183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ti3Fe5P4]
_chemical_formula_sum '[Ti3 Fe5 P4]'
_cell_volume [142.9441]
_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
[
  Ti  Ti0  1  0.0275  0.5000  0.3224  1.0
  Ti  Ti1  1  0.5228  0.5000  0.1717  1.0
  Ti  Ti2  1  0.9819  0.0000  0.6832  1.0
  Fe  Fe3  1  0.1454  0.5000  0.9379  1.0
  Fe  Fe4  1  0.3556  0.0000  0.4414  1.0
  Fe  Fe5  1  0.4657  0.0000  0.8255  1.0
  Fe  Fe6  1  0.6446  0.5000  0.5620  1.0
  Fe  Fe7  1  0.8494  0.0000  0.0584  1.0
  P  P8  1  0.2275  0.0000  0.1124  1.0
  P  P9  1  0.2853  0.5000  0.6335  1.0
  P  P10  1  0.7288  0.0000  0.3782  1.0
  P  P11  1  0.7656  0.5000  0.8736  1.0
]