data_Ca2ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31
_cell_length_b   6.31
_cell_length_c   6.31
_cell_angle_alpha   138.98
_cell_angle_beta   137.32
_cell_angle_gamma   60.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSn
_chemical_formula_sum   'Ca2 Zr1 Sn1'
_cell_volume   110.51
_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  0.21  0.0  0.78  1.0
  Ca  Ca1  1  0.0  0.3  0.67  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.0  0.0  0.44  1.0

data_Ca2ZrSn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.42
_cell_length_b   4.59
_cell_length_c   6.31
_cell_angle_alpha   111.34
_cell_angle_beta   110.51
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSn
_chemical_formula_sum   'Ca2 Zr1 Sn1'
_cell_volume   110.51
_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  0.33  0.63  0.63  1.0
  Ca  Ca1  1  0.43  0.22  0.43  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.56  0.56  0.56  1.0

Ca Ca Zr Sn