data_Ca2ZrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62
_cell_length_b   5.62
_cell_length_c   5.62
_cell_angle_alpha   131.28
_cell_angle_beta   131.28
_cell_angle_gamma   71.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSi
_chemical_formula_sum   'Ca2 Zr1 Si1'
_cell_volume   97.89
_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  0.56  1.0
  Ca  Ca1  1  0.0  0.32  0.28  1.0
  Zr  Zr3  1  0.32  0.0  0.28  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_Ca2ZrSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   5.62
_cell_angle_alpha   114.36
_cell_angle_beta   114.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSi
_chemical_formula_sum   'Ca2 Zr1 Si1'
_cell_volume   97.89
_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  0.04  0.32  0.04  1.0
  Ca  Ca1  1  0.44  0.0  0.44  1.0
  Zr  Zr2  1  0.72  0.0  0.04  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

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