data_[Ca1Ag2Pd1Br6]
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
  Pd  2.2000  1.4000  0.8462
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1115]
_cell_length_b [7.6485]
_cell_length_c [8.1774]
_cell_angle_alpha [63.2335]
_cell_angle_beta [71.8347]
_cell_angle_gamma [87.4594]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaAg2PdBr6]
_chemical_formula_sum '[Ca1 Ag2 Pd1 Br6]'
_cell_volume [322.1932]
_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  0.1783  0.8568  0.6369  1.0
  Ag  Ag1  1  0.4935  0.3913  0.0964  1.0
  Ag  Ag2  1  0.9281  0.9277  0.1115  1.0
  Pd  Pd3  1  0.6800  0.3534  0.6395  1.0
  Br  Br4  1  0.1678  0.0726  0.2507  1.0
  Br  Br5  1  0.1885  0.6606  0.0204  1.0
  Br  Br6  1  0.4750  0.2371  0.4808  1.0
  Br  Br7  1  0.5812  0.6920  0.4629  1.0
  Br  Br8  1  0.7607  0.0095  0.8201  1.0
  Br  Br9  1  0.8854  0.4606  0.8038  1.0
]