data_[Ca2Y1Hf1As4]
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
  Hf  1.3000  1.5500  0.8500
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.0422]
_cell_length_b [4.0407]
_cell_length_c [7.2523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6431]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2YHfAs4]
_chemical_formula_sum '[Ca2 Y1 Hf1 As4]'
_cell_volume [195.5394]
_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
  Ca  Ca1  1  0.5000  0.0000  0.5000  1
  Y  Y2  1  0.5000  0.5000  0.0000  1
  Hf  Hf3  1  0.0000  0.0000  0.0000  1
  As  As4  2  0.2295  0.5000  0.2258  1
  As  As5  2  0.2422  0.0000  0.7676  1
]