data_KCaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33
_cell_length_b   4.49
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaSe2
_chemical_formula_sum   'K1 Ca1 Se2'
_cell_volume   121.68
_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  K1  1  0.0  0.0  0.45  1.0
  Ca  Ca0  1  0.17  0.24  0.34  1.0
  Se  Se2  1  0.17  0.24  0.54  1.0
  Se  Se3  1  0.0  0.0  0.33  1.0

data_KCaSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.33
_cell_length_b   4.49
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KCaSe2
_chemical_formula_sum   'K1 Ca1 Se2'
_cell_volume   121.68
_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  0.0  0.0  0.45  1.0
  Ca  Ca1  1  0.17  0.24  0.34  1.0
  Se  Se2  1  0.0  0.0  0.33  1.0
  Se  Se3  1  0.17  0.24  0.54  1.0

K Ca Se Se
K Ca Se Se 0 3 o o o 0 1 o o o 0 2 o o o 1 3 o o o 1 2 o o o 