data_Ca2CoSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   140.94
_cell_angle_beta   128.17
_cell_angle_gamma   66.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoSi
_chemical_formula_sum   'Ca2 Co1 Si1'
_cell_volume   88.15
_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  0.89  0.0  0.26  1.0
  Ca  Ca1  1  0.0  0.0  0.88  1.0
  Co  Co2  1  0.89  0.0  0.06  1.0
  Si  Si3  1  0.0  0.0  0.95  1.0

data_Ca2CoSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   4.94
_cell_length_c   5.65
_cell_angle_alpha   115.92
_cell_angle_beta   109.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CoSi
_chemical_formula_sum   'Ca2 Co1 Si1'
_cell_volume   88.15
_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  0.12  0.12  0.12  1.0
  Ca  Ca1  1  0.63  0.74  0.63  1.0
  Co  Co2  1  0.83  0.94  0.83  1.0
  Si  Si3  1  0.05  0.05  0.05  1.0

Ca Ca Co Si