data_Ca2ScCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95
_cell_length_b   7.95
_cell_length_c   4.41
_cell_angle_alpha   104.9
_cell_angle_beta   104.9
_cell_angle_gamma   23.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScCr
_chemical_formula_sum   'Ca2 Sc1 Cr1'
_cell_volume   109.05
_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  0.57  0.0  0.41  1.0
  Ca  Ca1  1  0.83  0.0  0.85  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.2  0.0  0.13  1.0

data_Ca2ScCr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   4.41
_cell_length_c   7.95
_cell_angle_alpha   104.9
_cell_angle_beta   101.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ScCr
_chemical_formula_sum   'Ca2 Sc1 Cr1'
_cell_volume   109.05
_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  0.41  0.57  1.0
  Ca  Ca1  1  0.0  0.85  0.83  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Cr  Cr3  1  0.0  0.13  0.2  1.0

Ca Ca Sc Cr