data_[Cr3Se4Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.8236]
_cell_length_b [8.0932]
_cell_length_c [19.7314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [96.0142]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Cr3Se4Br3]
_chemical_formula_sum '[Cr3 Se4 Br3]'
_cell_volume [1083.6665]
_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
[
  Cr  Cr0  1  0.6210  0.7669  0.4724  1
  Cr  Cr1  1  0.6225  0.2293  0.5196  1
  Cr  Cr2  1  0.8964  0.4957  0.4269  1
  Se  Se3  1  0.4158  0.2114  0.6169  1
  Se  Se4  1  0.5434  0.4671  0.4521  1
  Se  Se5  1  0.5501  0.7544  0.5916  1
  Se  Se6  1  0.6673  0.0330  0.6228  1
  Br  Br7  1  0.4894  0.0207  0.4325  1
  Br  Br8  1  0.9013  0.7787  0.3830  1
  Br  Br9  1  0.9878  0.2443  0.4821  1
]