data_MgCrCu3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCrCu3Se4
_chemical_formula_sum   'Mg1 Cr1 Cu3 Se4'
_cell_volume   192.32
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.89  0.89  0.89  1.0
  Cu  Cu2  1  0.89  0.0  0.89  1.0
  Cu  Cu3  1  0.89  0.89  0.0  1.0
  Cu  Cu4  1  0.0  0.89  0.89  1.0
  Se  Se5  1  0.28  0.28  0.28  1.0
  Se  Se6  1  0.49  0.49  0.28  1.0
  Se  Se7  1  0.28  0.49  0.49  1.0
  Se  Se8  1  0.49  0.28  0.49  1.0

data_MgCrCu3Se4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.16
_cell_length_b   8.16
_cell_length_c   10.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgCrCu3Se4
_chemical_formula_sum   'Mg3 Cr3 Cu9 Se12'
_cell_volume   576.97
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Cr  Cr1  3  0.0  0.0  0.89  1.0
  Cu  Cu2  9  0.08  0.04  0.92  1.0
  Se  Se3  9  0.07  0.14  0.42  1.0
  Se  Se4  3  0.0  0.0  0.28  1.0

Mg Cr Cu Cu Cu Se Se Se Se
Mg Cr Cu Cu Cu Se Se Se Se 0 3 - - o 0 2 - o - 0 4 o - - 1 4 + o o 1 2 o + o 1 3 o o + 5 8 o o o 5 7 o o o 5 6 o o o 6 7 o o o 6 8 o o o 7 8 o o o 