data_Mg4Cu3Se2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.89
_cell_angle_alpha   103.07
_cell_angle_beta   103.07
_cell_angle_gamma   33.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Cu3Se2
_chemical_formula_sum   'Mg4 Cu3 Se2'
_cell_volume   168.18
_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  Mg3  1  0.66  0.0  0.04  1.0
  Mg  Mg4  1  0.58  0.0  0.66  1.0
  Mg  Mg5  1  0.19  0.0  0.99  1.0
  Mg  Mg6  1  0.06  0.0  0.7  1.0
  Cu  Cu0  1  0.37  0.0  0.69  1.0
  Cu  Cu1  1  0.88  0.0  0.0  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Se  Se7  1  0.03  0.0  0.45  1.0
  Se  Se8  1  0.21  0.0  0.24  1.0

data_Mg4Cu3Se2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   6.73
_cell_length_c   6.89
_cell_angle_alpha   103.07
_cell_angle_beta   90.0
_cell_angle_gamma   106.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg4Cu3Se2
_chemical_formula_sum   'Mg4 Cu3 Se2'
_cell_volume   168.18
_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  0.34  0.96  1.0
  Mg  Mg1  1  0.0  0.42  0.34  1.0
  Mg  Mg2  1  0.0  0.81  0.01  1.0
  Mg  Mg3  1  0.0  0.94  0.3  1.0
  Cu  Cu4  1  0.0  0.0  0.0  1.0
  Cu  Cu5  1  0.0  0.12  1.0  1.0
  Cu  Cu6  1  0.0  0.63  0.31  1.0
  Se  Se7  1  0.0  0.79  0.76  1.0
  Se  Se8  1  0.0  0.97  0.55  1.0

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