data_Sc2CoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoSe
_chemical_formula_sum   'Sc2 Co1 Se1'
_cell_volume   70.03
_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  0.25  0.0  0.5  1.0
  Sc  Sc2  1  0.25  0.0  0.03  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.26  1.0

data_Sc2CoSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.28
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   93.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2CoSe
_chemical_formula_sum   'Sc2 Co1 Se1'
_cell_volume   70.03
_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  Sc0  1  0.25  0.0  0.03  1.0
  Sc  Sc1  1  0.25  0.0  0.5  1.0
  Co  Co2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.26  1.0

Sc Sc Co Se
Sc Sc Co Se 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 