data_[La4Ta4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ta  1.5000  1.4500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.5306]
_cell_length_b [3.8484]
_cell_length_c [8.8019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaTaP]
_chemical_formula_sum '[La4 Ta4 P4]'
_cell_volume [255.0852]
_cell_formula_units_Z [4]
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
[
  La  La0  4  0.0330  0.2500  0.6605  1
  Ta  Ta1  4  0.1209  0.2500  0.0504  1
  P  P2  4  0.2186  0.7500  0.8648  1
]