data_[Mg4Ti4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.3452]
_cell_length_b [3.6415]
_cell_length_c [8.1166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [MgTiP]
_chemical_formula_sum '[Mg4 Ti4 P4]'
_cell_volume [187.5449]
_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
[
  Mg  Mg0  4  0.1404  0.2500  0.0642  1
  Ti  Ti1  4  0.0414  0.2500  0.6628  1
  P  P2  4  0.2351  0.2500  0.3626  1
]