data_[Sc2B2P4C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  B  2.0400  0.8500  0.4100
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [8.4804]
_cell_length_b [4.0709]
_cell_length_c [4.8206]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [ScBP2C]
_chemical_formula_sum '[Sc2 B2 P4 C2]'
_cell_volume [152.1944]
_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
[
  Sc  Sc0  2  0.0000  0.3581  0.0000  1
  B  B1  2  0.0000  0.5851  0.5000  1
  P  P2  4  0.1497  0.9178  0.7597  1
  C  C3  2  0.0000  0.2214  0.5000  1
]