data_Ca2ZrSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58
_cell_length_b   6.58
_cell_length_c   6.58
_cell_angle_alpha   148.59
_cell_angle_beta   131.03
_cell_angle_gamma   59.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSe
_chemical_formula_sum   'Ca2 Zr1 Se1'
_cell_volume   111.12
_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  0.62  1.0
  Ca  Ca1  1  0.0  0.73  0.43  1.0
  Zr  Zr3  1  0.78  0.0  0.24  1.0
  Se  Se2  1  0.0  0.0  0.15  1.0

data_Ca2ZrSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   5.45
_cell_length_c   6.58
_cell_angle_alpha   114.48
_cell_angle_beta   105.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrSe
_chemical_formula_sum   'Ca2 Zr1 Se1'
_cell_volume   111.12
_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  0.38  0.38  0.38  1.0
  Ca  Ca1  1  0.57  0.3  0.3  1.0
  Zr  Zr2  1  0.55  0.76  0.55  1.0
  Se  Se3  1  0.85  0.85  0.85  1.0

Ca Ca Zr Se