data_CrSi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   4.8
_cell_length_c   4.8
_cell_angle_alpha   39.9
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2As
_chemical_formula_sum   'Cr1 Si2 As1'
_cell_volume   57.41
_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
  Cr  Cr1  1  0.0  0.0  0.48  1.0
  Si  Si2  1  0.94  0.0  0.85  1.0
  Si  Si3  1  0.0  0.0  0.9  1.0
  As  As0  1  0.94  0.0  0.23  1.0

data_CrSi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.88
_cell_length_c   4.8
_cell_angle_alpha   90.0
_cell_angle_beta   109.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrSi2As
_chemical_formula_sum   'Cr1 Si2 As1'
_cell_volume   57.41
_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
  Cr  Cr0  1  0.52  0.0  0.52  1.0
  Si  Si1  1  0.1  0.0  0.1  1.0
  Si  Si2  1  0.15  0.94  0.15  1.0
  As  As3  1  0.77  0.94  0.77  1.0

Cr Si Si As
Cr Si Si As 0 3 - o o 1 2 + o o 