data_CaCrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72
_cell_length_b   5.72
_cell_length_c   5.72
_cell_angle_alpha   148.41
_cell_angle_beta   145.23
_cell_angle_gamma   47.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrSi
_chemical_formula_sum   'Ca1 Cr1 Si1'
_cell_volume   55.84
_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  0.01  1.0
  Cr  Cr1  1  0.0  0.0  0.56  1.0
  Si  Si2  1  0.0  0.0  0.9  1.0

data_CaCrSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   3.42
_cell_length_c   5.72
_cell_angle_alpha   107.39
_cell_angle_beta   105.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrSi
_chemical_formula_sum   'Ca1 Cr1 Si1'
_cell_volume   55.84
_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  0.99  0.99  0.99  1.0
  Cr  Cr1  1  0.44  0.44  0.44  1.0
  Si  Si2  1  0.1  0.1  0.1  1.0

Ca Cr Si
Ca Cr Si 0 2 o o - 1 2 o o o 