data_CaScCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScCr2
_chemical_formula_sum   'Ca1 Sc1 Cr2'
_cell_volume   71.32
_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  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.0  0.0  0.68  1.0
  Cr  Cr1  1  0.82  0.0  0.52  1.0
  Cr  Cr2  1  0.82  0.0  0.84  1.0

data_CaScCr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaScCr2
_chemical_formula_sum   'Ca1 Sc1 Cr2'
_cell_volume   71.32
_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  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.0  0.0  0.68  1.0
  Cr  Cr2  1  0.82  0.0  0.52  1.0
  Cr  Cr3  1  0.82  0.0  0.84  1.0

Ca Sc Cr Cr
Ca Sc Cr Cr 0 3 - o - 1 2 - o o 1 3 - o o 