data_[Ca4Ag4Br12]
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 [Pnma]
_cell_length_a [8.0851]
_cell_length_b [11.2821]
_cell_length_c [7.3209]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaAgBr3]
_chemical_formula_sum '[Ca4 Ag4 Br12]'
_cell_volume [667.7896]
_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  0.0000  0.0000  0.5000  1.0
  Ag  Ag1  4  0.1511  0.7500  0.0379  1.0
  Br  Br2  8  0.1861  0.5556  0.8296  1.0
  Br  Br3  4  0.0107  0.7500  0.3678  1.0
]