data_[Ca2Sc2Cu2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3322]
_cell_length_b [4.1552]
_cell_length_c [9.7849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5474]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaScCuTe3]
_chemical_formula_sum '[Ca2 Sc2 Cu2 Te6]'
_cell_volume [329.3474]
_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
[
  Ca  Ca0  2  0.1989  0.2500  0.2723  1.0
  Sc  Sc1  2  0.3227  0.7500  0.8313  1.0
  Cu  Cu2  2  0.0738  0.2500  0.5820  1.0
  Te  Te3  2  0.0863  0.2500  0.8559  1.0
  Te  Te4  2  0.2550  0.7500  0.5280  1.0
  Te  Te5  2  0.4231  0.7500  0.1477  1.0
]