data_[B2P1H1C1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [2.7043]
_cell_length_b [2.7043]
_cell_length_c [7.4436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [B2PHC]
_chemical_formula_sum '[B2 P1 H1 C1]'
_cell_volume [54.4369]
_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
[
  B  B0  2  0.0000  0.5000  0.0000  1
  P  P1  1  0.5000  0.5000  0.5000  1
  H  H2  1  0.0000  0.0000  0.0000  1
  C  C3  1  0.0000  0.0000  0.5000  1
]