data_[Ba2Ca3Cu4Hg1O10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.8877]
_cell_length_b [3.8877]
_cell_length_c [19.4575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ba2Ca3Cu4HgO10]
_chemical_formula_sum '[Ba2 Ca3 Cu4 Hg1 O10]'
_cell_volume [294.0822]
_cell_formula_units_Z [1]
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
[
  Ba  Ba0  2  0.5000  0.5000  0.1546  1.0
  Ca  Ca1  2  0.5000  0.5000  0.3349  1.0
  Ca  Ca2  1  0.5000  0.5000  0.5000  1.0
  Cu  Cu3  2  0.0000  0.0000  0.2585  1.0
  Cu  Cu4  2  0.0000  0.0000  0.4171  1.0
  Hg  Hg5  1  0.0000  0.0000  0.0000  1.0
  O  O6  4  0.0000  0.5000  0.2546  1.0
  O  O7  4  0.0000  0.5000  0.4179  1.0
  O  O8  2  0.0000  0.0000  0.1034  1.0
]