data_[Zr2Sc1Ag1Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  Ag  1.9300  1.6000  1.0867
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.9082]
_cell_length_b [4.9082]
_cell_length_c [5.2755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Zr2ScAgMo]
_chemical_formula_sum '[Zr2 Sc1 Ag1 Mo1]'
_cell_volume [127.0863]
_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  2  0.0000  0.5000  0.0000  1
  Sc  Sc1  1  0.5000  0.5000  0.5000  1
  Ag  Ag2  1  0.0000  0.0000  0.5000  1
  Mo  Mo3  1  0.0000  0.0000  0.0000  1
]