data_Ca2ScCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   9.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScCo
_chemical_formula_sum   'Ca2 Sc1 Co1'
_cell_volume   102.63
_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
  Ca  Ca0  1  0.36  0.0  0.83  1.0
  Ca  Ca1  1  0.36  0.0  0.18  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.0  0.5  1.0

data_Ca2ScCo
_symmetry_space_group_name_H-M   Pmm2
_cell_length_a   3.38
_cell_length_b   9.01
_cell_length_c   3.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   25
_chemical_formula_structural   Ca2ScCo
_chemical_formula_sum   'Ca2 Sc1 Co1'
_cell_volume   102.65
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  '-x, y, z'
  4  '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
  Ca  Ca0  2  0.0  0.17  0.36  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Co  Co2  1  0.0  0.5  0.0  1.0

Ca Ca Sc Co