data_KBe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47
_cell_length_b   6.47
_cell_length_c   6.47
_cell_angle_alpha   36.78
_cell_angle_beta   36.78
_cell_angle_gamma   36.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBe2As
_chemical_formula_sum   'K1 Be2 As1'
_cell_volume   86.78
_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  K3  1  0.0  0.0  0.0  1.0
  Be  Be1  1  0.0  0.0  0.23  1.0
  Be  Be2  1  0.0  0.0  0.84  1.0
  As  As0  1  0.0  0.0  0.03  1.0

data_KBe2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.07
_cell_length_b   4.08
_cell_length_c   6.47
_cell_angle_alpha   90.0
_cell_angle_beta   111.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KBe2As
_chemical_formula_sum   'K2 Be4 As2'
_cell_volume   173.56
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Be  Be1  2  0.0  0.0  0.16  1.0
  Be  Be2  2  0.0  0.0  0.77  1.0
  As  As3  2  0.0  0.0  0.97  1.0

K Be Be As