data_[Ca2Tm2Ag2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tm  1.2500  1.7500  1.0950
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.0689]
_cell_length_b [4.0597]
_cell_length_c [9.3196]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTmAgSe3]
_chemical_formula_sum '[Ca2 Tm2 Ag2 Se6]'
_cell_volume [296.8225]
_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  0.2053  0.2500  0.2567  1.0
  Tm  Tm1  2  0.3215  0.7500  0.8322  1.0
  Ag  Ag2  2  0.0945  0.2500  0.5875  1.0
  Se  Se3  2  0.0839  0.2500  0.8666  1.0
  Se  Se4  2  0.2789  0.7500  0.5166  1.0
  Se  Se5  2  0.4264  0.7500  0.1492  1.0
]