data_[Ca4V4Ag4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  V  1.6300  1.3500  0.7775
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [9.1539]
_cell_length_b [7.4054]
_cell_length_c [4.4097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.0999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CaVAg]
_chemical_formula_sum '[Ca4 V4 Ag4]'
_cell_volume [270.6995]
_cell_formula_units_Z [4]
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  4  0.1910  0.3748  0.4380  1
  V  V1  4  0.0531  0.0413  0.8584  1
  Ag  Ag2  4  0.1119  0.6718  0.8588  1
]