data_[Ca6In2Ag2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.2701]
_cell_length_b [5.1308]
_cell_length_c [8.4893]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5438]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca3InAg]
_chemical_formula_sum '[Ca6 In2 Ag2]'
_cell_volume [309.1026]
_cell_formula_units_Z [2]
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  0.0214  0.0000  0.6286  1.0
  Ca  Ca1  1  0.1708  0.5000  0.3642  1.0
  Ca  Ca2  1  0.2242  0.0000  0.0560  1.0
  Ca  Ca3  1  0.5028  0.0000  0.5299  1.0
  Ca  Ca4  1  0.7725  0.0000  0.2090  1.0
  Ca  Ca5  1  0.7847  0.5000  0.8550  1.0
  In  In6  1  0.2997  0.5000  0.7901  1.0
  In  In7  1  0.7400  0.5000  0.4415  1.0
  Ag  Ag8  1  0.4961  0.5000  0.1257  1.0
  Ag  Ag9  1  0.5309  0.0000  0.8768  1.0
]