data_Ba2CrSi
_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   121.45
_cell_angle_beta   121.45
_cell_angle_gamma   87.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CrSi
_chemical_formula_sum   'Ba2 Cr1 Si1'
_cell_volume   134.24
_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
  Ba  Ba0  1  0.0  0.83  0.09  1.0
  Ba  Ba1  1  0.83  0.0  0.09  1.0
  Cr  Cr2  1  0.0  0.0  0.18  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Ba2CrSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   5.79
_cell_angle_alpha   90.0
_cell_angle_beta   133.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2CrSi
_chemical_formula_sum   'Ba4 Cr2 Si2'
_cell_volume   268.47
_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
  Ba  Ba0  4  0.32  0.42  0.74  1.0
  Cr  Cr1  2  0.32  0.5  0.82  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

Ba Ba Cr Si