data_[Pr1Mn1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Mn  1.5500  1.4000  0.6483
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4023]
_cell_length_b [6.4277]
_cell_length_c [6.9311]
_cell_angle_alpha [65.9585]
_cell_angle_beta [62.4893]
_cell_angle_gamma [63.5506]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PrMnCl6]
_chemical_formula_sum '[Pr1 Mn1 Cl6]'
_cell_volume [219.0726]
_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  1  0.5000  0.5000  0.5000  1
  Mn  Mn1  1  0.0000  0.0000  0.0000  1
  Cl  Cl2  2  0.0625  0.7805  0.7725  1
  Cl  Cl3  2  0.2329  0.6134  0.2407  1
  Cl  Cl4  2  0.3742  0.0728  0.7712  1
]