data_[Pr4Ga1C1I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ga  1.8100  1.3000  0.7600
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.4581]
_cell_length_b [4.0007]
_cell_length_c [8.2748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Pr4GaCI2]
_chemical_formula_sum '[Pr4 Ga1 C1 I2]'
_cell_volume [237.5974]
_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
[
  Pr  Pr0  2  0.2673  0.5000  0.1956  1.0
  Pr  Pr1  2  0.3020  0.0000  0.8248  1.0
  Ga  Ga2  1  0.0000  0.0000  0.0000  1.0
  C  C3  1  0.5000  0.5000  0.0000  1.0
  I  I4  1  0.0000  0.5000  0.5000  1.0
  I  I5  1  0.5000  0.0000  0.5000  1.0
]