data_[Zr4Sc4Bi2As2]
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
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [4.1054]
_cell_length_b [4.1054]
_cell_length_c [15.7919]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Zr2Sc2BiAs]
_chemical_formula_sum '[Zr4 Sc4 Bi2 As2]'
_cell_volume [266.1610]
_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
[
  Zr  Zr0  4  0.0000  0.5000  0.4922  1
  Sc  Sc1  2  0.0000  0.0000  0.3293  1
  Sc  Sc2  2  0.0000  0.0000  0.6842  1
  Bi  Bi3  2  0.0000  0.0000  0.1417  1
  As  As4  2  0.0000  0.0000  0.8605  1
]