data_[Ca4Se4Br4O16]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7895]
_cell_length_b [6.5130]
_cell_length_c [6.8916]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.7681]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSeBrO4]
_chemical_formula_sum '[Ca4 Se4 Br4 O16]'
_cell_volume [518.0480]
_cell_formula_units_Z [4]
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  4  0.2018  0.5000  0.8205  1.0
  Se  Se1  4  0.1383  0.5000  0.2556  1.0
  Br  Br2  4  0.0205  0.0000  0.6702  1.0
  O  O3  8  0.1789  0.2999  0.1283  1.0
  O  O4  4  0.0031  0.5000  0.7591  1.0
  O  O5  4  0.2089  0.5000  0.4890  1.0
]