data_KMgCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.79
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   93.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgCu2
_chemical_formula_sum   'K1 Mg1 Cu2'
_cell_volume   90.81
_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  0.8  0.0  0.73  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.57  0.89  0.23  1.0
  Cu  Cu1  1  0.25  0.89  0.23  1.0

data_KMgCu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.79
_cell_length_c   7.47
_cell_angle_alpha   90.0
_cell_angle_beta   93.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMgCu2
_chemical_formula_sum   'K1 Mg1 Cu2'
_cell_volume   90.81
_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  0.8  0.0  0.73  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Cu  Cu2  1  0.25  0.89  0.23  1.0
  Cu  Cu3  1  0.57  0.89  0.23  1.0

K Mg Cu Cu
K Mg Cu Cu 0 1 + o + 1 2 - - o 1 3 o - o 2 3 o o o 