data_[Ca2Tc2Cl4]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.4445]
_cell_length_b [3.4519]
_cell_length_c [10.9849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaTcCl2]
_chemical_formula_sum '[Ca2 Tc2 Cl4]'
_cell_volume [168.5285]
_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  0.5000  0.0000  0.4419  1
  Tc  Tc1  2  0.0000  0.0000  0.7977  1
  Cl  Cl2  2  0.0000  0.0000  0.0310  1
  Cl  Cl3  2  0.5000  0.0000  0.7375  1
]