data_Ca2ZrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.66
_cell_length_b   3.71
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   91.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSi
_chemical_formula_sum   'Ca2 Zr1 Si1'
_cell_volume   114.37
_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  0.85  0.0  0.96  1.0
  Ca  Ca1  1  0.84  0.86  0.6  1.0
  Zr  Zr3  1  0.65  0.86  0.64  1.0
  Si  Si2  1  0.49  0.0  0.81  1.0

data_Ca2ZrSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   3.71
_cell_length_c   8.41
_cell_angle_alpha   90.0
_cell_angle_beta   91.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSi
_chemical_formula_sum   'Ca2 Zr1 Si1'
_cell_volume   114.37
_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  0.84  0.86  0.6  1.0
  Ca  Ca1  1  0.85  0.0  0.96  1.0
  Zr  Zr2  1  0.65  0.86  0.64  1.0
  Si  Si3  1  0.49  0.0  0.81  1.0

Ca Ca Zr Si
Ca Ca Zr Si 0 3 o o o 1 2 o o o 2 3 o + o 