data_[Ca1Cu1Ag2Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Ag  1.9300  1.6000  1.0867
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.5668]
_cell_length_b [6.7831]
_cell_length_c [6.9227]
_cell_angle_alpha [114.9255]
_cell_angle_beta [90.0774]
_cell_angle_gamma [115.2502]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaCu(AgCl3)2]
_chemical_formula_sum '[Ca1 Cu1 Ag2 Cl6]'
_cell_volume [246.6741]
_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  0.8218  0.6412  0.4664  1.0
  Cu  Cu1  1  0.3293  0.6479  0.9681  1.0
  Ag  Ag2  1  0.0400  0.0807  0.0759  1.0
  Ag  Ag3  1  0.5199  0.0563  0.5735  1.0
  Cl  Cl4  1  0.1110  0.8023  0.2072  1.0
  Cl  Cl5  1  0.2365  0.7937  0.7484  1.0
  Cl  Cl6  1  0.4203  0.5276  0.2112  1.0
  Cl  Cl7  1  0.5404  0.4972  0.7361  1.0
  Cl  Cl8  1  0.7235  0.1631  0.2649  1.0
  Cl  Cl9  1  0.9189  0.1132  0.7332  1.0
]