data_CaFeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.0
_cell_length_b   4.0
_cell_length_c   5.87
_cell_angle_alpha   107.43
_cell_angle_beta   107.43
_cell_angle_gamma   56.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeAs2
_chemical_formula_sum   'Ca1 Fe1 As2'
_cell_volume   73.6
_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  Ca2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.53  0.0  0.76  1.0
  As  As0  1  0.79  0.0  0.86  1.0
  As  As1  1  0.26  0.0  0.66  1.0

data_CaFeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.79
_cell_length_b   4.0
_cell_length_c   5.87
_cell_angle_alpha   107.43
_cell_angle_beta   90.0
_cell_angle_gamma   118.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeAs2
_chemical_formula_sum   'Ca1 Fe1 As2'
_cell_volume   73.6
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.47  0.24  1.0
  As  As2  1  0.0  0.21  0.14  1.0
  As  As3  1  0.0  0.74  0.34  1.0

Ca Fe As As
Ca Fe As As 0 2 - o - 1 3 o o o 1 2 o o o 