data_[Li2Ca1Pr1As2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.3591]
_cell_length_b [4.3591]
_cell_length_c [7.7183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Li2CaPrAs2]
_chemical_formula_sum '[Li2 Ca1 Pr1 As2]'
_cell_volume [127.0149]
_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
[
  Li  Li0  2  0.3333  0.6667  0.7318  1
  Ca  Ca1  1  0.0000  0.0000  0.5000  1
  Pr  Pr2  1  0.0000  0.0000  0.0000  1
  As  As3  2  0.3333  0.6667  0.2544  1
]