data_[Ca2Lu2Cu2Te2Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Lu  1.2700  1.7500  1.0010
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.1535]
_cell_length_b [4.0303]
_cell_length_c [9.4272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2999]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaLuCuTeSe2]
_chemical_formula_sum '[Ca2 Lu2 Cu2 Te2 Se4]'
_cell_volume [300.1917]
_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  0.2699  0.7500  0.2145  1
  Lu  Lu1  2  0.1731  0.2500  0.6682  1
  Cu  Cu2  2  0.4194  0.7500  0.9173  1
  Te  Te3  2  0.4326  0.7500  0.6438  1
  Se  Se4  2  0.0711  0.2500  0.3488  1
  Se  Se5  2  0.2545  0.2500  0.9736  1
]