data_[Ca2Y1Ho1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Ho  1.2300  1.7500  1.0410
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.1055]
_cell_length_b [4.1054]
_cell_length_c [7.2320]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2YHoSe4]
_chemical_formula_sum '[Ca2 Y1 Ho1 Se4]'
_cell_volume [199.2807]
_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  0.5000  0.5000  1.0
  Ca  Ca1  1  0.5000  0.0000  0.5000  1.0
  Y  Y2  1  0.0000  0.0000  0.0000  1.0
  Ho  Ho3  1  0.5000  0.5000  0.0000  1.0
  Se  Se4  2  0.2502  0.5000  0.2457  1.0
  Se  Se5  2  0.2530  0.0000  0.7553  1.0
]