data_[Ca1Ag1Br2]
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/m]
_cell_length_a [3.5557]
_cell_length_b [3.5549]
_cell_length_c [10.8255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.3575]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaAgBr2]
_chemical_formula_sum '[Ca1 Ag1 Br2]'
_cell_volume [136.4375]
_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  0.5000  0.5000  1
  Ag  Ag1  1  0.5000  0.5000  0.0000  1
  Br  Br2  2  0.4630  0.0000  0.3417  1
]