data_[Sc4Ta2Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ta  1.5000  1.4500  0.8200
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4299]
_cell_length_b [3.0752]
_cell_length_c [5.4681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.5278]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sc2TaCl]
_chemical_formula_sum '[Sc4 Ta2 Cl2]'
_cell_volume [165.2975]
_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  0.0240  0.0000  0.0556  1
  Sc  Sc1  2  0.2150  0.0000  0.7145  1
  Ta  Ta2  2  0.4611  0.0000  0.5617  1
  Cl  Cl3  2  0.2999  0.5000  0.1681  1
]