data_[Ca6Sm2Er4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Er  1.2400  1.7500  1.0300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.4216]
_cell_length_b [4.3896]
_cell_length_c [8.9214]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5296]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Sm(ErTe3)2]
_chemical_formula_sum '[Ca6 Sm2 Er4 Te12]'
_cell_volume [736.2483]
_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  4  0.1643  0.0000  0.8314  1.0
  Ca  Ca1  2  0.0000  0.5000  0.5000  1.0
  Sm  Sm2  2  0.0000  0.5000  0.0000  1.0
  Er  Er3  4  0.1633  0.0000  0.3255  1.0
  Te  Te4  4  0.0016  0.0000  0.2541  1.0
  Te  Te5  4  0.1686  0.5000  0.0876  1.0
  Te  Te6  4  0.1703  0.5000  0.5756  1.0
]