data_Ca2ZrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   3.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSe
_chemical_formula_sum   'Ca2 Zr1 Se1'
_cell_volume   106.3
_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  0.53  0.59  0.8  1.0
  Ca  Ca1  1  0.53  0.41  0.8  1.0
  Zr  Zr3  1  0.07  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Ca2ZrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   115.1
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSe
_chemical_formula_sum   'Ca2 Zr1 Se1'
_cell_volume   106.3
_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  0.8  0.53  0.41  1.0
  Ca  Ca1  1  0.8  0.53  0.59  1.0
  Zr  Zr2  1  0.0  0.07  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ca Ca Zr Se
Ca Ca Zr Se 0 1 o o o 2 3 o o o 