data_[Sc4V2As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  V  1.6300  1.3500  0.7775
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [3.5394]
_cell_length_b [20.4591]
_cell_length_c [8.2524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Sc2VAs3]
_chemical_formula_sum '[Sc4 V2 As6]'
_cell_volume [597.5738]
_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
[
  Sc  Sc0  2  0.0000  0.6042  0.6068  1
  Sc  Sc1  2  0.0000  0.6224  0.1376  1
  V  V2  2  0.0000  0.5011  0.8763  1
  As  As3  2  0.0000  0.3666  0.8734  1
  As  As4  2  0.0000  0.3942  0.3827  1
  As  As5  2  0.0000  0.4966  0.1661  1
]