data_[Ca2Er6Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [12.9528]
_cell_length_b [4.3412]
_cell_length_c [13.0216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.6107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca(ErTe2)3]
_chemical_formula_sum '[Ca2 Er6 Te12]'
_cell_volume [670.9256]
_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  0.2864  0.2500  0.9487  1.0
  Er  Er1  2  0.0933  0.7500  0.1652  1.0
  Er  Er2  2  0.1611  0.2500  0.5665  1.0
  Er  Er3  2  0.4787  0.7500  0.7188  1.0
  Te  Te4  2  0.0581  0.7500  0.3881  1.0
  Te  Te5  2  0.0886  0.7500  0.9266  1.0
  Te  Te6  2  0.2522  0.7500  0.7447  1.0
  Te  Te7  2  0.2694  0.2500  0.2219  1.0
  Te  Te8  2  0.3859  0.2500  0.5472  1.0
  Te  Te9  2  0.4621  0.7500  0.0972  1.0
]