data_[Ca2Ag3As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.5641]
_cell_length_b [7.3561]
_cell_length_c [19.1198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ca2(AgAs)3]
_chemical_formula_sum '[Ca2 Ag3 As3]'
_cell_volume [641.9260]
_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  0.0660  0.0000  0.5954  1
  Ca  Ca1  1  0.8394  0.5000  0.4730  1
  Ag  Ag2  2  0.3420  0.3112  0.3799  1
  Ag  Ag3  1  0.4599  0.0000  0.4567  1
  As  As4  2  0.5623  0.2292  0.5639  1
  As  As5  1  0.2855  0.5000  0.5872  1
]