data_[Ba2Ca1Ag1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.0727]
_cell_length_b [4.0727]
_cell_length_c [10.3111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ba2CaAg]
_chemical_formula_sum '[Ba2 Ca1 Ag1]'
_cell_volume [171.0253]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.9295  1.0
  Ba  Ba1  1  0.5000  0.5000  0.2763  1.0
  Ca  Ca2  1  0.0000  0.0000  0.5740  1.0
  Ag  Ag3  1  0.5000  0.5000  0.7202  1.0
]