data_K2CrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CrAs
_chemical_formula_sum   'K2 Cr1 As1'
_cell_volume   116.5
_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
  K  K2  1  0.4  0.32  0.24  1.0
  K  K3  1  0.4  0.68  0.24  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.8  0.0  0.0  1.0

data_K2CrAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   117.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CrAs
_chemical_formula_sum   'K2 Cr1 As1'
_cell_volume   116.5
_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
  K  K0  1  0.24  0.4  0.32  1.0
  K  K1  1  0.24  0.4  0.68  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.8  0.0  1.0

K K Cr As
K K Cr As 0 2 o o o 0 1 o o o 1 3 o + o 2 3 - o o 