data_[Cr2As2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [18.3995]
_cell_length_b [3.7565]
_cell_length_c [15.1968]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [CrAsBr3]
_chemical_formula_sum '[Cr2 As2 Br6]'
_cell_volume [1050.3706]
_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
[
  Cr  Cr0  2  0.5000  0.0168  0.6910  1
  As  As1  2  0.5000  0.2079  0.8441  1
  Br  Br2  4  0.4076  0.4683  0.1737  1
  Br  Br3  2  0.5000  0.1432  0.4766  1
]