data_[Ti4Be4P4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Be  1.5700  1.0500  0.5900
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.7654]
_cell_length_b [3.4470]
_cell_length_c [5.2390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5598]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TiBeP]
_chemical_formula_sum '[Ti4 Be4 P4]'
_cell_volume [153.2117]
_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
[
  Ti  Ti0  2  0.0009  0.5000  0.7260  1.0
  Ti  Ti1  2  0.3460  0.5000  0.1544  1.0
  Be  Be2  2  0.0679  0.5000  0.2785  1.0
  Be  Be3  2  0.2282  0.0000  0.7829  1.0
  P  P4  2  0.1201  0.0000  0.0848  1.0
  P  P5  2  0.2784  0.5000  0.6027  1.0
]