data_[Ca2Ag2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9671]
_cell_length_b [4.2899]
_cell_length_c [13.9972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6790]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaAgBr4]
_chemical_formula_sum '[Ca2 Ag2 Br8]'
_cell_volume [406.4850]
_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
[
  Ca  Ca0  2  0.5000  0.0000  0.5000  1
  Ag  Ag1  2  0.0000  0.0000  0.0000  1
  Br  Br2  4  0.1055  0.0936  0.3809  1
  Br  Br3  4  0.3704  0.5005  0.6143  1
]