data_[Zr1Ag3As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.1568]
_cell_length_b [4.0424]
_cell_length_c [20.3679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Zr(AgAs)3]
_chemical_formula_sum '[Zr1 Ag3 As3]'
_cell_volume [424.5895]
_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
[
  Zr  Zr0  1  0.1633  0.0000  0.5459  1
  Ag  Ag1  1  0.2223  0.0000  0.3692  1
  Ag  Ag2  1  0.5655  0.5000  0.4142  1
  Ag  Ag3  1  0.6421  0.5000  0.5940  1
  As  As4  1  0.0560  0.5000  0.4365  1
  As  As5  1  0.1424  0.5000  0.6328  1
  As  As6  1  0.6636  0.0000  0.5074  1
]