data_[Ca1Se4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7377]
_cell_length_b [7.5197]
_cell_length_c [8.1912]
_cell_angle_alpha [81.1381]
_cell_angle_beta [67.2889]
_cell_angle_gamma [88.0090]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca(Se2Br3)2]
_chemical_formula_sum '[Ca1 Se4 Br6]'
_cell_volume [378.1221]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1.0
  Se  Se1  2  0.0894  0.5316  0.6749  1.0
  Se  Se2  2  0.2177  0.6177  0.3204  1.0
  Br  Br3  2  0.0784  0.1544  0.2783  1.0
  Br  Br4  2  0.3209  0.7272  0.9748  1.0
  Br  Br5  2  0.3309  0.2318  0.6841  1.0
]