data_Na2CrCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   5.74
_cell_length_c   5.74
_cell_angle_alpha   138.72
_cell_angle_beta   138.72
_cell_angle_gamma   59.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2CrCu
_chemical_formula_sum   'Na2 Cr1 Cu1'
_cell_volume   81.69
_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
  Na  Na2  1  0.0  0.03  0.49  1.0
  Na  Na3  1  0.03  0.0  0.49  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.98  1.0

data_Na2CrCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   119.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Na2CrCu
_chemical_formula_sum   'Na4 Cr2 Cu2'
_cell_volume   163.39
_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
  Na  Na0  4  0.01  0.01  0.54  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Cu  Cu2  2  0.0  0.0  0.02  1.0

Na Na Cr Cu
Na Na Cr Cu 0 1 o o o 2 3 o o - 