data_Ca2FeSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92
_cell_length_b   4.92
_cell_length_c   5.83
_cell_angle_alpha   101.2
_cell_angle_beta   101.2
_cell_angle_gamma   40.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2FeSi
_chemical_formula_sum   'Ca2 Fe1 Si1'
_cell_volume   88.95
_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  0.65  0.0  0.44  1.0
  Ca  Ca1  1  0.39  0.0  0.26  1.0
  Fe  Fe2  1  0.02  0.0  0.85  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Ca2FeSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.37
_cell_length_b   4.92
_cell_length_c   5.83
_cell_angle_alpha   101.2
_cell_angle_beta   90.0
_cell_angle_gamma   110.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2FeSi
_chemical_formula_sum   'Ca2 Fe1 Si1'
_cell_volume   88.95
_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  0.35  0.56  1.0
  Ca  Ca1  1  0.0  0.61  0.74  1.0
  Fe  Fe2  1  0.0  0.98  0.15  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

Ca Ca Fe Si