data_CaFeSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeSi2
_chemical_formula_sum   'Ca1 Fe1 Si2'
_cell_volume   61.83
_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  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.47  1.0
  Si  Si2  1  0.49  0.49  0.72  1.0
  Si  Si3  1  0.49  0.49  0.21  1.0

data_CaFeSi2
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.99
_cell_length_b   2.99
_cell_length_c   6.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   CaFeSi2
_chemical_formula_sum   'Ca1 Fe1 Si2'
_cell_volume   61.83
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.47  1.0
  Si  Si2  1  0.5  0.5  0.21  1.0
  Si  Si3  1  0.5  0.5  0.72  1.0

Ca Fe Si Si
CaFeSi2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent Si(1) and four equivalent Si(2) atoms. There are a spread of Ca(1)-Si(1) bond distances ranging from 2.84-2.88 Å. There are a spread of Ca(1)-Si(2) bond distances ranging from 2.54-2.59 Å. Fe(1) is bonded in a distorted body-centered cubic geometry to four equivalent Si(1) and four equivalent Si(2) atoms. There are a spread of Fe(1)-Si(1) bond distances ranging from 2.73-2.78 Å. There are a spread of Fe(1)-Si(2) bond distances ranging from 2.73-2.78 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ca(1) and four equivalent Fe(1) atoms. In the second Si site, Si(2) is bonded in a distorted body-centered cubic geometry to four equivalent Ca(1) and four equivalent Fe(1) atoms.