data_[Ca2Hf1Nb1As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hf  1.3000  1.5500  0.8500
  Nb  1.6000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.7082]
_cell_length_b [3.8602]
_cell_length_c [7.2187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9081]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2HfNbAs4]
_chemical_formula_sum '[Ca2 Hf1 Nb1 As4]'
_cell_volume [177.8703]
_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
  Hf  Hf2  1  0.0000  0.0000  0.0000  1.0
  Nb  Nb3  1  0.5000  0.5000  0.0000  1.0
  As  As4  2  0.2450  0.5000  0.2243  1.0
  As  As5  2  0.2630  0.0000  0.7772  1.0
]