data_MgCu2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Se
_chemical_formula_sum   'Mg1 Cu2 Se1'
_cell_volume   63.41
_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  Mg2  1  0.0  0.0  0.91  1.0
  Cu  Cu0  1  0.0  0.0  0.64  1.0
  Cu  Cu1  1  0.13  0.0  0.54  1.0
  Se  Se3  1  0.13  0.0  0.39  1.0

data_MgCu2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2Se
_chemical_formula_sum   'Mg1 Cu2 Se1'
_cell_volume   63.41
_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  0.91  1.0
  Cu  Cu1  1  0.0  0.0  0.64  1.0
  Cu  Cu2  1  0.13  0.0  0.54  1.0
  Se  Se3  1  0.13  0.0  0.39  1.0

Mg Cu Cu Se