data_[Ca2Er2Cu2Te6]
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
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5820]
_cell_length_b [4.2445]
_cell_length_c [9.9802]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaErCuTe3]
_chemical_formula_sum '[Ca2 Er2 Cu2 Te6]'
_cell_volume [354.6712]
_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  0.1936  0.2500  0.2739  1.0
  Er  Er1  2  0.3236  0.7500  0.8309  1.0
  Cu  Cu2  2  0.0742  0.2500  0.5806  1.0
  Te  Te3  2  0.0784  0.2500  0.8510  1.0
  Te  Te4  2  0.2457  0.7500  0.5213  1.0
  Te  Te5  2  0.4155  0.7500  0.1534  1.0
]