data_[Ca2Cr2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cr  1.6600  1.4000  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.6928]
_cell_length_b [20.9535]
_cell_length_c [8.6231]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4793]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [CaCrTe3]
_chemical_formula_sum '[Ca2 Cr2 Te6]'
_cell_volume [904.1232]
_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  0.6839  0.4418  0.2399  1
  Cr  Cr1  2  0.2424  0.4600  0.7442  1
  Te  Te2  2  0.3571  0.4346  0.4748  1
  Te  Te3  2  0.5696  0.3579  0.9230  1
  Te  Te4  2  0.9972  0.4428  0.9683  1
]