data_NaCr2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35
_cell_length_b   4.35
_cell_length_c   6.15
_cell_angle_alpha   91.36
_cell_angle_beta   91.36
_cell_angle_gamma   31.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr2Cu
_chemical_formula_sum   'Na1 Cr2 Cu1'
_cell_volume   60.73
_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  Na3  1  0.94  0.0  0.55  1.0
  Cr  Cr0  1  0.01  0.0  0.47  1.0
  Cr  Cr1  1  0.31  0.0  0.44  1.0
  Cu  Cu2  1  0.07  0.0  0.77  1.0

data_NaCr2Cu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.36
_cell_length_b   4.35
_cell_length_c   6.15
_cell_angle_alpha   91.36
_cell_angle_beta   90.0
_cell_angle_gamma   105.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCr2Cu
_chemical_formula_sum   'Na1 Cr2 Cu1'
_cell_volume   60.73
_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  Na0  1  0.0  0.06  0.45  1.0
  Cr  Cr1  1  0.0  0.69  0.56  1.0
  Cr  Cr2  1  0.0  0.99  0.53  1.0
  Cu  Cu3  1  0.0  0.93  0.23  1.0

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