data_[Ca2Tb1Ag1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Ag  1.9300  1.6000  1.0867
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1952]
_cell_length_b [4.1858]
_cell_length_c [7.2064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7315]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2TbAgSe4]
_chemical_formula_sum '[Ca2 Tb1 Ag1 Se4]'
_cell_volume [204.2972]
_cell_formula_units_Z [1]
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  1  0.5000  0.0000  0.5000  1.0
  Ca  Ca1  1  0.5000  0.5000  0.0000  1.0
  Tb  Tb2  1  0.0000  0.5000  0.5000  1.0
  Ag  Ag3  1  0.0000  0.0000  0.0000  1.0
  Se  Se4  2  0.2422  0.5000  0.2518  1.0
  Se  Se5  2  0.2460  0.0000  0.7411  1.0
]