data_[Sc4Bi2P1Se1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Bi  2.0200  1.6000  1.0350
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9201]
_cell_length_b [3.9724]
_cell_length_c [7.1541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Sc4Bi2PSe]
_chemical_formula_sum '[Sc4 Bi2 P1 Se1]'
_cell_volume [186.3872]
_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
[
  Sc  Sc0  2  0.2275  0.5000  0.2130  1.0
  Sc  Sc1  2  0.2485  0.0000  0.7808  1.0
  Bi  Bi2  1  0.0000  0.5000  0.5000  1.0
  Bi  Bi3  1  0.5000  0.0000  0.5000  1.0
  P  P4  1  0.0000  0.0000  0.0000  1.0
  Se  Se5  1  0.5000  0.5000  0.0000  1.0
]