data_[Cr6As2Br6]
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 [Pmma]
_cell_length_a [7.7131]
_cell_length_b [21.2586]
_cell_length_c [7.5170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Cr3AsBr3]
_chemical_formula_sum '[Cr6 As2 Br6]'
_cell_volume [1232.5696]
_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  4  0.2500  0.4261  0.5335  1
  Cr  Cr1  2  0.0000  0.5000  0.0000  1
  As  As2  2  0.2500  0.5000  0.7806  1
  Br  Br3  4  0.0000  0.3528  0.5000  1
  Br  Br4  2  0.2500  0.5000  0.2356  1
]