data_[Co1Se2Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.5868]
_cell_length_b [4.5862]
_cell_length_c [6.9008]
_cell_angle_alpha [76.0411]
_cell_angle_beta [75.8102]
_cell_angle_gamma [76.2043]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CoSe2Br]
_chemical_formula_sum '[Co1 Se2 Br1]'
_cell_volume [104.8446]
_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
[
  Co  Co0  1  0.9192  0.7628  0.2334  1
  Se  Se1  1  0.3556  0.6177  0.4628  1
  Se  Se2  1  0.8811  0.2200  0.3479  1
  Br  Br3  1  0.5040  0.8572  0.9787  1
]