data_[Ca2Er1Zr1Bi4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Er  1.2400  1.7500  1.0300
  Zr  1.3300  1.5500  0.8600
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.6891]
_cell_length_b [4.3764]
_cell_length_c [7.9011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3164]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2ErZrBi4]
_chemical_formula_sum '[Ca2 Er1 Zr1 Bi4]'
_cell_volume [252.4088]
_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  0.0000  0.5000  0.5000  1.0
  Ca  Ca1  1  0.5000  0.0000  0.5000  1.0
  Er  Er2  1  0.5000  0.5000  0.0000  1.0
  Zr  Zr3  1  0.0000  0.0000  0.0000  1.0
  Bi  Bi4  2  0.2344  0.5000  0.2289  1.0
  Bi  Bi5  2  0.2457  0.0000  0.7663  1.0
]