data_ScCrAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   34.52
_cell_angle_beta   34.52
_cell_angle_gamma   34.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScCrAs2
_chemical_formula_sum   'Sc1 Cr1 As2'
_cell_volume   72.55
_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  Sc3  1  0.0  0.0  0.0  1.0
  Cr  Cr2  1  0.0  0.0  0.92  1.0
  As  As0  1  0.0  0.0  0.31  1.0
  As  As1  1  0.0  0.0  0.52  1.0

data_ScCrAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.5
_cell_length_b   3.75
_cell_length_c   6.33
_cell_angle_alpha   90.0
_cell_angle_beta   110.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScCrAs2
_chemical_formula_sum   'Sc2 Cr2 As4'
_cell_volume   145.1
_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  2  0.0  0.0  0.0  1.0
  Cr  Cr1  2  0.0  0.0  0.08  1.0
  As  As2  2  0.0  0.0  0.48  1.0
  As  As3  2  0.0  0.0  0.69  1.0

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