data_[Ca4Y2As2]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [4.5808]
_cell_length_b [4.5808]
_cell_length_c [10.7626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [Ca2YAs]
_chemical_formula_sum '[Ca4 Y2 As2]'
_cell_volume [225.8427]
_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  0.0000  0.0000  0.0000  1
  Ca  Ca1  2  0.0000  0.5000  0.7500  1
  Y  Y2  2  0.0000  0.0000  0.5000  1
  As  As3  2  0.0000  0.5000  0.2500  1
]