data_Sc2CuSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   4.95
_cell_angle_alpha   127.76
_cell_angle_beta   127.76
_cell_angle_gamma   77.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CuSe
_chemical_formula_sum   'Sc2 Cu1 Se1'
_cell_volume   73.59
_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
  Sc  Sc1  1  0.18  0.0  0.94  1.0
  Sc  Sc2  1  0.0  0.18  0.94  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.87  1.0

data_Sc2CuSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   4.95
_cell_angle_alpha   90.0
_cell_angle_beta   128.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sc2CuSe
_chemical_formula_sum   'Sc4 Cu2 Se2'
_cell_volume   147.17
_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
  Sc  Sc0  4  0.41  0.41  0.76  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Se  Se2  2  0.0  0.0  0.87  1.0

Sc Sc Cu Se