data_[Ca2Cu2Bi2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Bi  2.0200  1.6000  1.0350
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5550]
_cell_length_b [4.0506]
_cell_length_c [8.9127]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaCuBiSe3]
_chemical_formula_sum '[Ca2 Cu2 Bi2 Se6]'
_cell_volume [303.3701]
_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  0.1685  0.2500  0.2423  1.0
  Cu  Cu1  2  0.0740  0.2500  0.5746  1.0
  Bi  Bi2  2  0.3348  0.7500  0.8337  1.0
  Se  Se3  2  0.0968  0.2500  0.8687  1.0
  Se  Se4  2  0.2212  0.7500  0.5005  1.0
  Se  Se5  2  0.4130  0.7500  0.1670  1.0
]