data_[Pr4Sc4C2Br6Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.7224]
_cell_length_b [3.7711]
_cell_length_c [8.6340]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9447]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr2Sc2CBr3Cl2]
_chemical_formula_sum '[Pr4 Sc4 C2 Br6 Cl4]'
_cell_volume [562.3736]
_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
[
  Pr  Pr0  4  0.0011  0.0000  0.7940  1
  Sc  Sc1  4  0.1302  0.5000  0.0619  1
  C  C2  2  0.0000  0.5000  0.0000  1
  Br  Br3  4  0.1723  0.0000  0.2973  1
  Br  Br4  2  0.0000  0.5000  0.5000  1
  Cl  Cl5  4  0.1680  0.0000  0.8824  1
]