data_[Ti4Be2P2]
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 [P2_1/m]
_cell_length_a [4.8278]
_cell_length_b [3.3918]
_cell_length_c [6.8478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti2BeP]
_chemical_formula_sum '[Ti4 Be2 P2]'
_cell_volume [104.9796]
_cell_formula_units_Z [2]
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  0.2045  0.7500  0.9259  1.0
  Ti  Ti1  2  0.2067  0.7500  0.4272  1.0
  Be  Be2  2  0.3505  0.2500  0.7139  1.0
  P  P3  2  0.3618  0.2500  0.2146  1.0
]