data_CaCoSi
_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   149.49
_cell_angle_beta   146.89
_cell_angle_gamma   45.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoSi
_chemical_formula_sum   'Ca1 Co1 Si1'
_cell_volume   51.66
_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
  Co  Co1  1  0.0  0.0  0.48  1.0
  Si  Si2  1  0.0  0.0  0.05  1.0

data_CaCoSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.26
_cell_length_c   5.72
_cell_angle_alpha   106.56
_cell_angle_beta   105.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCoSi
_chemical_formula_sum   'Ca1 Co1 Si1'
_cell_volume   51.66
_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
  Co  Co1  1  0.52  0.52  0.52  1.0
  Si  Si2  1  0.95  0.95  0.95  1.0

Ca Co Si
Ca Co Si 0 2 o o o 0 1 o o o 0 1 o o - 1 2 o + + 1 2 o o o 1 2 o o + 1 1 + o + 1 1 o + + 