data_[Al3Ni1P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [3.5921]
_cell_length_b [7.0606]
_cell_length_c [18.2392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Al3NiP4]
_chemical_formula_sum '[Al3 Ni1 P4]'
_cell_volume [462.5829]
_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
[
  Al  Al0  2  0.4306  0.2102  0.5492  1
  Al  Al1  1  0.8939  0.0000  0.4473  1
  Ni  Ni2  1  0.2709  0.5000  0.4738  1
  P  P3  2  0.3944  0.2187  0.4179  1
  P  P4  1  0.7744  0.5000  0.5492  1
  P  P5  1  0.9590  0.0000  0.5955  1
]