data_CaSc2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   5.79
_cell_angle_alpha   136.75
_cell_angle_beta   136.75
_cell_angle_gamma   62.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Si
_chemical_formula_sum   'Ca1 Sc2 Si1'
_cell_volume   90.09
_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  0.13  0.0  0.47  1.0
  Sc  Sc1  1  0.0  0.0  0.94  1.0
  Sc  Sc2  1  0.0  0.13  0.47  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_CaSc2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   5.79
_cell_angle_alpha   111.62
_cell_angle_beta   111.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSc2Si
_chemical_formula_sum   'Ca1 Sc2 Si1'
_cell_volume   90.09
_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  0.47  0.34  0.34  1.0
  Sc  Sc1  1  0.34  0.47  0.34  1.0
  Sc  Sc2  1  0.94  0.94  0.94  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Ca Sc Sc Si
Ca Sc Sc Si 0 2 o o o 1 3 o o + 