data_[Ca2Tc4Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tc  1.9000  1.3500  0.7417
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.7137]
_cell_length_b [5.0945]
_cell_length_c [8.9434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [CaTc2Te]
_chemical_formula_sum '[Ca2 Tc4 Te2]'
_cell_volume [169.2054]
_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  0.0000  0.5000  0.2531  1
  Tc  Tc1  2  0.0000  0.0000  0.0534  1
  Tc  Tc2  2  0.0000  0.5000  0.7224  1
  Te  Te3  2  0.0000  0.0000  0.4712  1
]