data_[Na1Ca1Sc2Te4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.3790]
_cell_length_b [4.2613]
_cell_length_c [7.7287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4423]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaCa(ScTe2)2]
_chemical_formula_sum '[Na1 Ca1 Sc2 Te4]'
_cell_volume [230.5436]
_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
[
  Na  Na0  1  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  1  0.5000  0.5000  0.0000  1.0
  Sc  Sc2  1  0.0000  0.5000  0.5000  1.0
  Sc  Sc3  1  0.5000  0.0000  0.5000  1.0
  Te  Te4  2  0.2429  0.0000  0.7299  1.0
  Te  Te5  2  0.2581  0.5000  0.2730  1.0
]