data_[Co6Ag2As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [3.4832]
_cell_length_b [20.0793]
_cell_length_c [10.1074]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Co3AgAs3]
_chemical_formula_sum '[Co6 Ag2 As6]'
_cell_volume [706.9165]
_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
[
  Co  Co0  2  0.0000  0.0626  0.1249  1
  Co  Co1  2  0.5000  0.0096  0.2943  1
  Co  Co2  2  0.5000  0.0256  0.5513  1
  Ag  Ag3  2  0.0000  0.0962  0.4197  1
  As  As4  2  0.0000  0.0503  0.6919  1
  As  As5  2  0.5000  0.0784  0.9664  1
  As  As6  2  0.5000  0.1265  0.2234  1
]