data_[Sc6P2H2C2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [P2_1/m]
_cell_length_a [7.1780]
_cell_length_b [3.4422]
_cell_length_c [7.3708]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0593]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc3PHC]
_chemical_formula_sum '[Sc6 P2 H2 C2]'
_cell_volume [177.4067]
_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  0.1245  0.2500  0.8639  1.0
  Sc  Sc1  2  0.2093  0.7500  0.5267  1.0
  Sc  Sc2  2  0.4448  0.7500  0.1590  1.0
  P  P3  2  0.1772  0.2500  0.2334  1.0
  H  H4  2  0.0806  0.2500  0.5841  1.0
  C  C5  2  0.3339  0.7500  0.8379  1.0
]