data_[Ca1Ac2Ho1Se5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Ho  1.2300  1.7500  1.0410
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.1594]
_cell_length_b [5.1594]
_cell_length_c [10.9478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaAc2HoSe5]
_chemical_formula_sum '[Ca1 Ac2 Ho1 Se5]'
_cell_volume [291.4203]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1
  Ac  Ac1  2  0.5000  0.5000  0.2908  1
  Ho  Ho2  1  0.0000  0.0000  0.5000  1
  Se  Se3  2  0.0000  0.0000  0.2458  1
  Se  Se4  2  0.0000  0.5000  0.5000  1
  Se  Se5  1  0.5000  0.5000  0.0000  1
]